(E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

C34H33Cl2N7O4 — CID 166876270

About (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166876270) has the molecular formula C34H33Cl2N7O4 and a molecular weight of 674.59 g/mol. Its IUPAC name is (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 166876270
• Molecular Formula: C34H33Cl2N7O4
• Molecular Weight: 674.59 g/mol
• Exact Mass: 673.20
• IUPAC Name: (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncc4)nc3n(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl
• InChI: InChI=1S/C34H33Cl2N7O4/c1-20(21-8-6-9-24(16-21)39-28(44)10-7-15-42(2)3)43-32-22(19-38-34(41-32)40-23-11-13-37-14-12-23)17-25(33(43)45)29-30(35)26(46-4)18-27(47-5)31(29)36/h6-14,16-20H,15H2,1-5H3,(H,39,44)(H,37,38,40,41)/b10-7+
• InChIKey: AELFAFAYUCKCHX-JXMROGBWSA-N
• XLogP: 6.59
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	6.59
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 (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 166876270) is (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncc4)nc3n(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl.

What is the InChIKey of (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is AELFAFAYUCKCHX-JXMROGBWSA-N. The full InChI is InChI=1S/C34H33Cl2N7O4/c1-20(21-8-6-9-24(16-21)39-28(44)10-7-15-42(2)3)43-32-22(19-38-34(41-32)40-23-11-13-37-14-12-23)17-25(33(43)45)29-30(35)26(46-4)18-27(47-5)31(29)36/h6-14,16-20H,15H2,1-5H3,(H,39,44)(H,37,38,40,41)/b10-7+.

What are the key properties of (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 674.59 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166876270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).