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

C31H33N7O3 — CID 129276161

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

4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde (PubChem CID 129276161) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 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]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde
• PubChem CID: 129276161
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(c5ccc(C=O)cc5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C31H33N7O3/c1-20-26-18-33-31(35-29(26)38(24-5-3-4-6-24)30(41)28(20)21(2)40)34-27-12-11-25(17-32-27)37-15-13-36(14-16-37)23-9-7-22(19-39)8-10-23/h7-12,17-19,24H,3-6,13-16H2,1-2H3,(H,32,33,34,35)
• InChIKey: KOSKRHDJVBVLQT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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]benzaldehyde?

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]benzaldehyde (CID 129276161) is 4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde.

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]benzaldehyde?

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]benzaldehyde is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(c5ccc(C=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]benzaldehyde?

The InChIKey is KOSKRHDJVBVLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-20-26-18-33-31(35-29(26)38(24-5-3-4-6-24)30(41)28(20)21(2)40)34-27-12-11-25(17-32-27)37-15-13-36(14-16-37)23-9-7-22(19-39)8-10-23/h7-12,17-19,24H,3-6,13-16H2,1-2H3,(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]benzaldehyde?

4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde has a molecular weight of 551.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 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]benzaldehyde is sourced from PubChem (CID 129276161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).