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

C25H25ClF2N8O — CID 142478282

IUPAC6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C25H25ClF2N8O/c1-15(22-29-8-3-9-30-22)32-19-13-21(37)35(2)20-5-4-16(12-17(19)20)33-23-18(26)14-31-24(34-23)36-10-6-25(27,28)7-11-36/h3-5,8-9,12-15,32H,6-7,10-11H2,1-2H3,(H,31,33,34)
InChIKeyXVLMJUDCYKAJSZ-UHFFFAOYSA-N
MW526.98 g/mol
LogP4.92
Rot. Bonds6

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

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (PubChem CID 142478282) has the molecular formula C25H25ClF2N8O and a molecular weight of 526.98 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
PubChem CID142478282
Molecular FormulaC25H25ClF2N8O
Molecular Weight526.98 g/mol
Exact Mass526.18
IUPAC Name6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C25H25ClF2N8O/c1-15(22-29-8-3-9-30-22)32-19-13-21(37)35(2)20-5-4-16(12-17(19)20)33-23-18(26)14-31-24(34-23)36-10-6-25(27,28)7-11-36/h3-5,8-9,12-15,32H,6-7,10-11H2,1-2H3,(H,31,33,34)
InChIKeyXVLMJUDCYKAJSZ-UHFFFAOYSA-N
XLogP4.92
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one (CID 142478282) is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)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-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one is CC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)cc12)c1ncccn1.
What is the InChIKey of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
The InChIKey is XVLMJUDCYKAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N8O/c1-15(22-29-8-3-9-30-22)32-19-13-21(37)35(2)20-5-4-16(12-17(19)20)33-23-18(26)14-31-24(34-23)36-10-6-25(27,28)7-11-36/h3-5,8-9,12-15,32H,6-7,10-11H2,1-2H3,(H,31,33,34).
What are the key properties of 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one?
6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one has a molecular weight of 526.98 g/mol, XLogP of 4.92, 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-(1-pyrimidin-2-ylethylamino)quinolin-2-one is sourced from PubChem (CID 142478282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).