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

C29H35N7O4 — CID 178071364

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

3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 178071364) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 178071364
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C5CC(C(=O)O)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C29H35N7O4/c1-17-23-16-31-29(33-26(23)36(20-5-3-4-6-20)27(38)25(17)18(2)37)32-24-8-7-21(15-30-24)34-9-11-35(12-10-34)22-13-19(14-22)28(39)40/h7-8,15-16,19-20,22H,3-6,9-14H2,1-2H3,(H,39,40)(H,30,31,32,33)
• InChIKey: NUPWQMPUMKXTDM-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid (CID 178071364) is 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C5CC(C(=O)O)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is NUPWQMPUMKXTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-17-23-16-31-29(33-26(23)36(20-5-3-4-6-20)27(38)25(17)18(2)37)32-24-8-7-21(15-30-24)34-9-11-35(12-10-34)22-13-19(14-22)28(39)40/h7-8,15-16,19-20,22H,3-6,9-14H2,1-2H3,(H,39,40)(H,30,31,32,33).

What are the key properties of 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?

3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 545.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 178071364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).