N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C32H37ClN6O2 — CID 86293469

About N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86293469) has the molecular formula C32H37ClN6O2 and a molecular weight of 573.14 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86293469
• Molecular Formula: C32H37ClN6O2
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.27
• IUPAC Name: N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
• InChI: InChI=1S/C32H37ClN6O2/c1-4-29(40)36-25-15-13-23(14-16-25)17-20-39-30-24(21-27(31(39)41)26-11-7-8-12-28(26)33)22-35-32(37-30)34-18-9-10-19-38(5-2)6-3/h4,7-8,11-16,21-22H,1,5-6,9-10,17-20H2,2-3H3,(H,36,40)(H,34,35,37)
• InChIKey: HTCPNTMZIFPYSY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86293469) is N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1.

What is the InChIKey of N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is HTCPNTMZIFPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O2/c1-4-29(40)36-25-15-13-23(14-16-25)17-20-39-30-24(21-27(31(39)41)26-11-7-8-12-28(26)33)22-35-32(37-30)34-18-9-10-19-38(5-2)6-3/h4,7-8,11-16,21-22H,1,5-6,9-10,17-20H2,2-3H3,(H,36,40)(H,34,35,37).

What are the key properties of N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 573.14 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chlorophenyl)-2-[4-(diethylamino)butylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86293469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).