6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C33H33ClN8O4S — CID 71249765

About 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249765) has the molecular formula C33H33ClN8O4S and a molecular weight of 673.20 g/mol. Its IUPAC name is 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249765
• Molecular Formula: C33H33ClN8O4S
• Molecular Weight: 673.20 g/mol
• Exact Mass: 672.20
• IUPAC Name: 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(n2c(=O)c(-c3ncc(-c4ccncc4)cc3Cl)cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc32)CC1
• InChI: InChI=1S/C33H33ClN8O4S/c1-47(44,45)41-14-9-25(10-15-41)42-31-23(16-28(32(42)43)30-29(34)17-22(18-37-30)21-6-11-35-12-7-21)19-38-33(40-31)39-24-2-4-26(5-3-24)46-27-8-13-36-20-27/h2-7,11-12,16-19,25,27,36H,8-10,13-15,20H2,1H3,(H,38,39,40)
• InChIKey: ZWEHLYBTLPATNP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.20
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 71249765) is 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(n2c(=O)c(-c3ncc(-c4ccncc4)cc3Cl)cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc32)CC1.

What is the InChIKey of 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZWEHLYBTLPATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN8O4S/c1-47(44,45)41-14-9-25(10-15-41)42-31-23(16-28(32(42)43)30-29(34)17-22(18-37-30)21-6-11-35-12-7-21)19-38-33(40-31)39-24-2-4-26(5-3-24)46-27-8-13-36-20-27/h2-7,11-12,16-19,25,27,36H,8-10,13-15,20H2,1H3,(H,38,39,40).

What are the key properties of 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 673.20 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-8-(1-methylsulfonylpiperidin-4-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).