(E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide

C29H26Cl2N6O4 — CID 145194074

About (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide

(E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide (PubChem CID 145194074) has the molecular formula C29H26Cl2N6O4 and a molecular weight of 593.47 g/mol. Its IUPAC name is (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide
• PubChem CID: 145194074
• Molecular Formula: C29H26Cl2N6O4
• Molecular Weight: 593.47 g/mol
• Exact Mass: 592.14
• IUPAC Name: (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide
• SMILES: C/C=C(\C#N)C(=O)Nc1cccc(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)c1
• InChI: InChI=1S/C29H26Cl2N6O4/c1-5-17(14-32)27(38)35-19-8-6-7-16(11-19)9-10-37-26-18(15-34-29(33-2)36-26)12-20(28(37)39)23-24(30)21(40-3)13-22(41-4)25(23)31/h5-8,11-13,15H,9-10H2,1-4H3,(H,35,38)(H,33,34,36)/b17-5+
• InChIKey: DRJQGAYXFYRTCP-YAXRCOADSA-N
• XLogP: 5.48
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.47
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide?

The IUPAC name of (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide (CID 145194074) is (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide is C/C=C(\C#N)C(=O)Nc1cccc(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)c1.

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

The InChIKey is DRJQGAYXFYRTCP-YAXRCOADSA-N. The full InChI is InChI=1S/C29H26Cl2N6O4/c1-5-17(14-32)27(38)35-19-8-6-7-16(11-19)9-10-37-26-18(15-34-29(33-2)36-26)12-20(28(37)39)23-24(30)21(40-3)13-22(41-4)25(23)31/h5-8,11-13,15H,9-10H2,1-4H3,(H,35,38)(H,33,34,36)/b17-5+.

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

(E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide has a molecular weight of 593.47 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[3-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]but-2-enamide is sourced from PubChem (CID 145194074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).