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

C25H24ClN7O4 — CID 86291934

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

N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide (PubChem CID 86291934) has the molecular formula C25H24ClN7O4 and a molecular weight of 521.97 g/mol. Its IUPAC name is N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide
• PubChem CID: 86291934
• Molecular Formula: C25H24ClN7O4
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cn1
• InChI: InChI=1S/C25H24ClN7O4/c1-5-21(34)31-20-13-28-15(12-29-20)6-7-33-23-14(11-30-25(27-2)32-23)8-18(24(33)35)17-9-16(36-3)10-19(37-4)22(17)26/h5,8-13H,1,6-7H2,2-4H3,(H,27,30,32)(H,29,31,34)
• InChIKey: BTYZWCCGVWTETJ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	3.33
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-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide?

The IUPAC name of N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide (CID 86291934) is N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide is C=CC(=O)Nc1cnc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cn1.

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

The InChIKey is BTYZWCCGVWTETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O4/c1-5-21(34)31-20-13-28-15(12-29-20)6-7-33-23-14(11-30-25(27-2)32-23)8-18(24(33)35)17-9-16(36-3)10-19(37-4)22(17)26/h5,8-13H,1,6-7H2,2-4H3,(H,27,30,32)(H,29,31,34).

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

N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide has a molecular weight of 521.97 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 86291934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).