N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C32H35ClN6O5 — CID 86278931

About N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86278931) has the molecular formula C32H35ClN6O5 and a molecular weight of 619.12 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86278931
• Molecular Formula: C32H35ClN6O5
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.24
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCOCC4)nc32)cc1
• InChI: InChI=1S/C32H35ClN6O5/c1-4-28(40)36-23-7-5-21(6-8-23)9-11-39-30-22(20-35-32(37-30)34-10-12-38-13-15-44-16-14-38)17-26(31(39)41)25-18-24(42-2)19-27(43-3)29(25)33/h4-8,17-20H,1,9-16H2,2-3H3,(H,36,40)(H,34,35,37)
• InChIKey: QXOFCPBUYWUGDV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86278931) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCOCC4)nc32)cc1.

What is the InChIKey of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is QXOFCPBUYWUGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O5/c1-4-28(40)36-23-7-5-21(6-8-23)9-11-39-30-22(20-35-32(37-30)34-10-12-38-13-15-44-16-14-38)17-26(31(39)41)25-18-24(42-2)19-27(43-3)29(25)33/h4-8,17-20H,1,9-16H2,2-3H3,(H,36,40)(H,34,35,37).

What are the key properties of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 619.12 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86278931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).