6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one

C27H29ClF2N8O — CID 162679700

About 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one

6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one (PubChem CID 162679700) has the molecular formula C27H29ClF2N8O and a molecular weight of 555.03 g/mol. Its IUPAC name is 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
• PubChem CID: 162679700
• Molecular Formula: C27H29ClF2N8O
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.21
• IUPAC Name: 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
• SMILES: CCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(N[C@H](C)c3ncccn3)cc(=O)n4C)n2)CCC1(F)F
• InChI: InChI=1S/C27H29ClF2N8O/c1-4-17-15-38(11-8-27(17,29)30)26-33-14-20(28)25(36-26)35-18-6-7-22-19(12-18)21(13-23(39)37(22)3)34-16(2)24-31-9-5-10-32-24/h5-7,9-10,12-14,16-17,34H,4,8,11,15H2,1-3H3,(H,33,35,36)/t16-,17?/m1/s1
• InChIKey: LGLBRTFIULPKIU-TZHYSIJRSA-N
• XLogP: 5.56
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

The IUPAC name of 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one (CID 162679700) is 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one is CCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(N[C@H](C)c3ncccn3)cc(=O)n4C)n2)CCC1(F)F.

What is the InChIKey of 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

The InChIKey is LGLBRTFIULPKIU-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H29ClF2N8O/c1-4-17-15-38(11-8-27(17,29)30)26-33-14-20(28)25(36-26)35-18-6-7-22-19(12-18)21(13-23(39)37(22)3)34-16(2)24-31-9-5-10-32-24/h5-7,9-10,12-14,16-17,34H,4,8,11,15H2,1-3H3,(H,33,35,36)/t16-,17?/m1/s1.

What are the key properties of 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one?

6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one has a molecular weight of 555.03 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(3-ethyl-4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one is sourced from PubChem (CID 162679700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).