N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C33H37ClN6O4 — CID 86294414

About N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86294414) has the molecular formula C33H37ClN6O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86294414
• Molecular Formula: C33H37ClN6O4
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.26
• IUPAC Name: N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCCCC4)nc32)c1
• InChI: InChI=1S/C33H37ClN6O4/c1-4-29(41)37-24-10-8-9-22(17-24)11-15-40-31-23(21-36-33(38-31)35-12-16-39-13-6-5-7-14-39)18-27(32(40)42)26-19-25(43-2)20-28(44-3)30(26)34/h4,8-10,17-21H,1,5-7,11-16H2,2-3H3,(H,37,41)(H,35,36,38)
• InChIKey: HYKRMJBXDVOYPM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86294414) is N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCCCC4)nc32)c1.

What is the InChIKey of N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is HYKRMJBXDVOYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O4/c1-4-29(41)37-24-10-8-9-22(17-24)11-15-40-31-23(21-36-33(38-31)35-12-16-39-13-6-5-7-14-39)18-27(32(40)42)26-19-25(43-2)20-28(44-3)30(26)34/h4,8-10,17-21H,1,5-7,11-16H2,2-3H3,(H,37,41)(H,35,36,38).

What are the key properties of N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 617.15 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86294414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).