6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H32Cl2N6O — CID 90213114

About 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90213114) has the molecular formula C30H32Cl2N6O and a molecular weight of 563.53 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90213114
• Molecular Formula: C30H32Cl2N6O
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.20
• IUPAC Name: 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2c(Cl)cc(C3CCNC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21
• InChI: InChI=1S/C30H32Cl2N6O/c1-3-38-28-22(12-24(29(38)39)27-25(31)13-21(14-26(27)32)19-8-10-33-15-19)16-34-30(36-28)35-23-6-4-18(5-7-23)20-9-11-37(2)17-20/h4-7,12-14,16,19-20,33H,3,8-11,15,17H2,1-2H3,(H,34,35,36)
• InChIKey: FVVRUZHZMPFWDO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90213114) is 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2c(Cl)cc(C3CCNC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.

What is the InChIKey of 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FVVRUZHZMPFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O/c1-3-38-28-22(12-24(29(38)39)27-25(31)13-21(14-26(27)32)19-8-10-33-15-19)16-34-30(36-28)35-23-6-4-18(5-7-23)20-9-11-37(2)17-20/h4-7,12-14,16,19-20,33H,3,8-11,15,17H2,1-2H3,(H,34,35,36).

What are the key properties of 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 563.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90213114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).