N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide

C36H31Cl2N5O5 — CID 157183937

About N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide (PubChem CID 157183937) has the molecular formula C36H31Cl2N5O5 and a molecular weight of 684.58 g/mol. Its IUPAC name is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide
• PubChem CID: 157183937
• Molecular Formula: C36H31Cl2N5O5
• Molecular Weight: 684.58 g/mol
• Exact Mass: 683.17
• IUPAC Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Cc1ccccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(Cc3ccc(NC(=O)C=C)cc3C)c2n1
• InChI: InChI=1S/C36H31Cl2N5O5/c1-6-25(44)15-21-10-8-9-11-27(21)41-36-39-18-23-16-26(31-32(37)28(47-4)17-29(48-5)33(31)38)35(46)43(34(23)42-36)19-22-12-13-24(14-20(22)3)40-30(45)7-2/h6-14,16-18H,1-2,15,19H2,3-5H3,(H,40,45)(H,39,41,42)
• InChIKey: HVTXLACSRMAOEE-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.58
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide (CID 157183937) is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide is C=CC(=O)Cc1ccccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(Cc3ccc(NC(=O)C=C)cc3C)c2n1.

What is the InChIKey of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide?

The InChIKey is HVTXLACSRMAOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2N5O5/c1-6-25(44)15-21-10-8-9-11-27(21)41-36-39-18-23-16-26(31-32(37)28(47-4)17-29(48-5)33(31)38)35(46)43(34(23)42-36)19-22-12-13-24(14-20(22)3)40-30(45)7-2/h6-14,16-18H,1-2,15,19H2,3-5H3,(H,40,45)(H,39,41,42).

What are the key properties of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide?

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide has a molecular weight of 684.58 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(2-oxobut-3-enyl)anilino]pyrido[2,3-d]pyrimidin-8-yl]methyl]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 157183937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).