C561-3029 Screening compound: N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}propanamide

C561-3029 Screening compound: N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}propanamide
C561-3029 Screening compound: N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-3029
N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}propanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C561-3029

Molecular Formula

C27H35N5O3 (C27 H35 N5 O3)

Compound Name

N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}propanamide

IUPAC name

N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-{1357-tetramethyl-24-dioxo-1H2H3H4H-pyrido[23-d]pyrimidin-6-yl}propanamide

SMILES

Cc1ccc(CN2CC(CNC(CCc3c(C)c(C(N(C)C(N4C)=O)=O)c4nc3C)=O)CC2)cc1

InChI

InChI=1S/C27H35N5O3/c1-17-6-8-20(9-7-17)15-32-13-12-21(16-32)14-28-23(33)11-10-22-18(2)24-25(29-19(22)3)30(4)27(35)31(5)26(24)34/h6-9,21H,10-16H2,1-5H3,(H,28,33)/t21-/m1/s1

InChI Key

RZVUSHQSOAWYOC-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14771870

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.959

Distribution Coefficient, logD

-0.830

Water Solubility, LogSw

-3.29

Polar Surface Area

70.049

Acid Dissociation Constant (pKa)

14.99

Base Dissociation Constant (pKb)

11.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.10

C561-3029 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS Targets (44014 compounds)

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C561-3029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-3029?
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What is the minimum amount of C561-3029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-3029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-3029
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C561-3029 available by request