4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid

C31H33N7O4 — CID 129276390

IUPAC4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(c5ccc(C(=O)O)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C31H33N7O4/c1-19-25-18-33-31(35-28(25)38(23-5-3-4-6-23)29(40)27(19)20(2)39)34-26-12-11-24(17-32-26)37-15-13-36(14-16-37)22-9-7-21(8-10-22)30(41)42/h7-12,17-18,23H,3-6,13-16H2,1-2H3,(H,41,42)(H,32,33,34,35)
InChIKeyOIKLCILQGROREJ-UHFFFAOYSA-N
MW567.65 g/mol
LogP4.58
Rot. Bonds7

About 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid

4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid (PubChem CID 129276390) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid
PubChem CID129276390
Molecular FormulaC31H33N7O4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Name4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(c5ccc(C(=O)O)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C31H33N7O4/c1-19-25-18-33-31(35-28(25)38(23-5-3-4-6-23)29(40)27(19)20(2)39)34-26-12-11-24(17-32-26)37-15-13-36(14-16-37)22-9-7-21(8-10-22)30(41)42/h7-12,17-18,23H,3-6,13-16H2,1-2H3,(H,41,42)(H,32,33,34,35)
InChIKeyOIKLCILQGROREJ-UHFFFAOYSA-N
XLogP4.58
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid (CID 129276390) is 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(c5ccc(C(=O)O)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid?
The InChIKey is OIKLCILQGROREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-19-25-18-33-31(35-28(25)38(23-5-3-4-6-23)29(40)27(19)20(2)39)34-26-12-11-24(17-32-26)37-15-13-36(14-16-37)22-9-7-21(8-10-22)30(41)42/h7-12,17-18,23H,3-6,13-16H2,1-2H3,(H,41,42)(H,32,33,34,35).
What are the key properties of 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid?
4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid has a molecular weight of 567.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 129276390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).