6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one

C26H27ClF2N8O — CID 142478433

About 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one (PubChem CID 142478433) has the molecular formula C26H27ClF2N8O and a molecular weight of 541.01 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
• PubChem CID: 142478433
• Molecular Formula: C26H27ClF2N8O
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.20
• IUPAC Name: 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
• SMILES: Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21
• InChI: InChI=1S/C26H27ClF2N8O/c1-25(2,23-30-9-4-10-31-23)35-19-14-21(38)36(3)20-6-5-16(13-17(19)20)33-22-18(27)15-32-24(34-22)37-11-7-26(28,29)8-12-37/h4-6,9-10,13-15,35H,7-8,11-12H2,1-3H3,(H,32,33,34)
• InChIKey: KYNPGZJSDCXUMI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one (CID 142478433) is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one is Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21.

What is the InChIKey of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

The InChIKey is KYNPGZJSDCXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N8O/c1-25(2,23-30-9-4-10-31-23)35-19-14-21(38)36(3)20-6-5-16(13-17(19)20)33-22-18(27)15-32-24(34-22)37-11-7-26(28,29)8-12-37/h4-6,9-10,13-15,35H,7-8,11-12H2,1-3H3,(H,32,33,34).

What are the key properties of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one?

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one has a molecular weight of 541.01 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one is sourced from PubChem (CID 142478433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).