2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide

C31H37Cl2N7O4 — CID 153313364

About 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide

2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide (PubChem CID 153313364) has the molecular formula C31H37Cl2N7O4 and a molecular weight of 642.59 g/mol. Its IUPAC name is 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide
• PubChem CID: 153313364
• Molecular Formula: C31H37Cl2N7O4
• Molecular Weight: 642.59 g/mol
• Exact Mass: 641.23
• IUPAC Name: 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide
• SMILES: CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCC(NC(=O)C(C#N)=CC(C)(C)C)C3)c2n1
• InChI: InChI=1S/C31H37Cl2N7O4/c1-31(2,3)14-19(15-34)28(41)37-20-8-11-39(17-20)9-7-10-40-27-18(16-36-30(35-4)38-27)12-21(29(40)42)24-25(32)22(43-5)13-23(44-6)26(24)33/h12-14,16,20H,7-11,17H2,1-6H3,(H,37,41)(H,35,36,38)
• InChIKey: NCOUTBPXZLNXKG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide?

The IUPAC name of 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide (CID 153313364) is 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide.

What is the SMILES notation for 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide?

The canonical SMILES for 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide is CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCC(NC(=O)C(C#N)=CC(C)(C)C)C3)c2n1.

What is the InChIKey of 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide?

The InChIKey is NCOUTBPXZLNXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N7O4/c1-31(2,3)14-19(15-34)28(41)37-20-8-11-39(17-20)9-7-10-40-27-18(16-36-30(35-4)38-27)12-21(29(40)42)24-25(32)22(43-5)13-23(44-6)26(24)33/h12-14,16,20H,7-11,17H2,1-6H3,(H,37,41)(H,35,36,38).

What are the key properties of 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide?

2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide has a molecular weight of 642.59 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[1-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]pyrrolidin-3-yl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 153313364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).