6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

C32H30ClFN8O2 — CID 71249859

About 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249859) has the molecular formula C32H30ClFN8O2 and a molecular weight of 613.10 g/mol. Its IUPAC name is 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249859
• Molecular Formula: C32H30ClFN8O2
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.22
• IUPAC Name: 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ncc(-c5ccncc5)cc4Cl)c(=O)n(C4CCOC4)c3n2)cc1F
• InChI: InChI=1S/C32H30ClFN8O2/c1-19-15-36-9-10-41(19)28-3-2-23(14-27(28)34)39-32-38-17-22-12-25(31(43)42(30(22)40-32)24-6-11-44-18-24)29-26(33)13-21(16-37-29)20-4-7-35-8-5-20/h2-5,7-8,12-14,16-17,19,24,36H,6,9-11,15,18H2,1H3,(H,38,39,40)
• InChIKey: GNCTTWPSQVNSBD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71249859) is 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ncc(-c5ccncc5)cc4Cl)c(=O)n(C4CCOC4)c3n2)cc1F.

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

The InChIKey is GNCTTWPSQVNSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN8O2/c1-19-15-36-9-10-41(19)28-3-2-23(14-27(28)34)39-32-38-17-22-12-25(31(43)42(30(22)40-32)24-6-11-44-18-24)29-26(33)13-21(16-37-29)20-4-7-35-8-5-20/h2-5,7-8,12-14,16-17,19,24,36H,6,9-11,15,18H2,1H3,(H,38,39,40).

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

6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 613.10 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-5-pyridin-4-yl-2-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).