4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid

C31H35N7O4 — CID 149057802

IUPAC4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)c4ccc(C(=O)O)cc4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C31H35N7O4/c1-19-25-18-33-31(35-28(25)38(23-7-5-6-8-23)29(40)27(19)20(2)39)34-26-14-13-24(17-32-26)37(4)16-15-36(3)22-11-9-21(10-12-22)30(41)42/h9-14,17-18,23H,5-8,15-16H2,1-4H3,(H,41,42)(H,32,33,34,35)
InChIKeyQLEJRPCMUPWGPJ-UHFFFAOYSA-N
MW569.67 g/mol
LogP4.83
Rot. Bonds10

About 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid

4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid (PubChem CID 149057802) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid
PubChem CID149057802
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)c4ccc(C(=O)O)cc4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C31H35N7O4/c1-19-25-18-33-31(35-28(25)38(23-7-5-6-8-23)29(40)27(19)20(2)39)34-26-14-13-24(17-32-26)37(4)16-15-36(3)22-11-9-21(10-12-22)30(41)42/h9-14,17-18,23H,5-8,15-16H2,1-4H3,(H,41,42)(H,32,33,34,35)
InChIKeyQLEJRPCMUPWGPJ-UHFFFAOYSA-N
XLogP4.83
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Deoxyaminopteroic Acid
CID 72441
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 4a
CID 70702132
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
Bisanilinopyrimidine, 3j
CID 70702125
Bisanilinopyrimidine, 6m
CID 70702142
Bisanilinopyrimidine inhibitor, 3
CID 91899096
2-[4-[(4-Butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 5142666
3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-benzoic acid
CID 14801660
3-[[4-Carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 44289223

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid?
The IUPAC name of 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid (CID 149057802) is 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid?
The canonical SMILES for 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)c4ccc(C(=O)O)cc4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid?
The InChIKey is QLEJRPCMUPWGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-19-25-18-33-31(35-28(25)38(23-7-5-6-8-23)29(40)27(19)20(2)39)34-26-14-13-24(17-32-26)37(4)16-15-36(3)22-11-9-21(10-12-22)30(41)42/h9-14,17-18,23H,5-8,15-16H2,1-4H3,(H,41,42)(H,32,33,34,35).
What are the key properties of 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid?
4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid has a molecular weight of 569.67 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-methylamino]ethyl-methylamino]benzoic acid is sourced from PubChem (CID 149057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).