6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C32H33ClN8OS — CID 70934341

About 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934341) has the molecular formula C32H33ClN8OS and a molecular weight of 613.19 g/mol. Its IUPAC name is 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934341
• Molecular Formula: C32H33ClN8OS
• Molecular Weight: 613.19 g/mol
• Exact Mass: 612.22
• IUPAC Name: 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(Nc2ccc(Nc3ncc4cc(-c5ccc(C6CCN(C)C6)cc5Cl)c(=O)n(-c5nccs5)c4n3)cc2)C1
• InChI: InChI=1S/C32H33ClN8OS/c1-39-12-9-21(18-39)20-3-8-26(28(33)16-20)27-15-22-17-35-31(38-29(22)41(30(27)42)32-34-11-14-43-32)37-24-6-4-23(5-7-24)36-25-10-13-40(2)19-25/h3-8,11,14-17,21,25,36H,9-10,12-13,18-19H2,1-2H3,(H,35,37,38)
• InChIKey: OIPSTJVYWKJURB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.19
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 70934341) is 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(Nc2ccc(Nc3ncc4cc(-c5ccc(C6CCN(C)C6)cc5Cl)c(=O)n(-c5nccs5)c4n3)cc2)C1.

What is the InChIKey of 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OIPSTJVYWKJURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8OS/c1-39-12-9-21(18-39)20-3-8-26(28(33)16-20)27-15-22-17-35-31(38-29(22)41(30(27)42)32-34-11-14-43-32)37-24-6-4-23(5-7-24)36-25-10-13-40(2)19-25/h3-8,11,14-17,21,25,36H,9-10,12-13,18-19H2,1-2H3,(H,35,37,38).

What are the key properties of 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 613.19 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).