6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

C25H21Cl2F2N5O2 — CID 58395704

About 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 58395704) has the molecular formula C25H21Cl2F2N5O2 and a molecular weight of 532.38 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58395704
• Molecular Formula: C25H21Cl2F2N5O2
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.10
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
• SMILES: COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN4CCC(F)(F)C4)cc3)nc21
• InChI: InChI=1S/C25H21Cl2F2N5O2/c1-36-34-22-16(11-18(23(34)35)21-19(26)3-2-4-20(21)27)12-30-24(32-22)31-17-7-5-15(6-8-17)13-33-10-9-25(28,29)14-33/h2-8,11-12H,9-10,13-14H2,1H3,(H,30,31,32)
• InChIKey: NPFRMIDOWQZTKR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 58395704) is 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CN4CCC(F)(F)C4)cc3)nc21.

What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NPFRMIDOWQZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2N5O2/c1-36-34-22-16(11-18(23(34)35)21-19(26)3-2-4-20(21)27)12-30-24(32-22)31-17-7-5-15(6-8-17)13-33-10-9-25(28,29)14-33/h2-8,11-12H,9-10,13-14H2,1H3,(H,30,31,32).

What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 532.38 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58395704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).