4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde

C30H35ClN6O3 — CID 166118182

About 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde

4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 166118182) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde
• PubChem CID: 166118182
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde
• SMILES: Cc1cc(N2CCN(C3CCC(C=O)CC3)CC2=O)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C30H35ClN6O3/c1-19-14-24(36-13-12-35(17-27(36)39)22-8-6-20(18-38)7-9-22)10-11-26(19)33-30-32-16-21-15-25(31)29(40)37(28(21)34-30)23-4-2-3-5-23/h10-11,14-16,18,20,22-23H,2-9,12-13,17H2,1H3,(H,32,33,34)
• InChIKey: IXUDGTIWOSDXCV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde?

The IUPAC name of 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde (CID 166118182) is 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde.

What is the SMILES notation for 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde?

The canonical SMILES for 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde is Cc1cc(N2CCN(C3CCC(C=O)CC3)CC2=O)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde?

The InChIKey is IXUDGTIWOSDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-19-14-24(36-13-12-35(17-27(36)39)22-8-6-20(18-38)7-9-22)10-11-26(19)33-30-32-16-21-15-25(31)29(40)37(28(21)34-30)23-4-2-3-5-23/h10-11,14-16,18,20,22-23H,2-9,12-13,17H2,1H3,(H,32,33,34).

What are the key properties of 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde?

4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 563.10 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]-3-oxopiperazin-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 166118182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).