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

C27H26ClN5O4 — CID 86293661

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86293661) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86293661
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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(NC)nc32)cc1
• InChI: InChI=1S/C27H26ClN5O4/c1-5-23(34)31-18-8-6-16(7-9-18)10-11-33-25-17(15-30-27(29-2)32-25)12-21(26(33)35)20-13-19(36-3)14-22(37-4)24(20)28/h5-9,12-15H,1,10-11H2,2-4H3,(H,31,34)(H,29,30,32)
• InChIKey: OZBHXCNSCRIMGQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(methylamino)-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-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86293661) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-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-(methylamino)-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(NC)nc32)cc1.

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

The InChIKey is OZBHXCNSCRIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-5-23(34)31-18-8-6-16(7-9-18)10-11-33-25-17(15-30-27(29-2)32-25)12-21(26(33)35)20-13-19(36-3)14-22(37-4)24(20)28/h5-9,12-15H,1,10-11H2,2-4H3,(H,31,34)(H,29,30,32).

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 519.99 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86293661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).