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

C28H28ClN5O5 — CID 86292906

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86292906) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-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-hydroxyethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86292906
• Molecular Formula: C28H28ClN5O5
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.18
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-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(NCCO)nc32)cc1
• InChI: InChI=1S/C28H28ClN5O5/c1-4-24(36)32-19-7-5-17(6-8-19)9-11-34-26-18(16-31-28(33-26)30-10-12-35)13-22(27(34)37)21-14-20(38-2)15-23(39-3)25(21)29/h4-8,13-16,35H,1,9-12H2,2-3H3,(H,32,36)(H,30,31,33)
• InChIKey: KJUOOYPUSVYCGK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 127.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-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-hydroxyethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86292906) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-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-hydroxyethylamino)-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-hydroxyethylamino)-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(NCCO)nc32)cc1.

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

The InChIKey is KJUOOYPUSVYCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-4-24(36)32-19-7-5-17(6-8-19)9-11-34-26-18(16-31-28(33-26)30-10-12-35)13-22(27(34)37)21-14-20(38-2)15-23(39-3)25(21)29/h4-8,13-16,35H,1,9-12H2,2-3H3,(H,32,36)(H,30,31,33).

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 550.02 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(2-hydroxyethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86292906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).