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

C25H26ClF2N9O — CID 162472418

IUPAC6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
SMILESCn1c(=O)nc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C25H26ClF2N9O/c1-24(2,21-29-9-4-10-30-21)35-19-16-13-15(5-6-18(16)36(3)23(38)34-19)32-20-17(26)14-31-22(33-20)37-11-7-25(27,28)8-12-37/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,31,32,33)(H,34,35,38)
InChIKeyCYLBXMBFUUFEGI-UHFFFAOYSA-N
MW541.99 g/mol
LogP4.49
Rot. Bonds6

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

6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one (PubChem CID 162472418) has the molecular formula C25H26ClF2N9O and a molecular weight of 541.99 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)quinazolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
PubChem CID162472418
Molecular FormulaC25H26ClF2N9O
Molecular Weight541.99 g/mol
Exact Mass541.19
IUPAC Name6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
SMILESCn1c(=O)nc(NC(C)(C)c2ncccn2)c2cc(Nc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc21
InChIInChI=1S/C25H26ClF2N9O/c1-24(2,21-29-9-4-10-30-21)35-19-16-13-15(5-6-18(16)36(3)23(38)34-19)32-20-17(26)14-31-22(33-20)37-11-7-25(27,28)8-12-37/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,31,32,33)(H,34,35,38)
InChIKeyCYLBXMBFUUFEGI-UHFFFAOYSA-N
XLogP4.49
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-one
CID 150095221
6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
CID 142478321
9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 135385349
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
CID 135137773
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentyl)quinolin-2-one;6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentyl)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
CID 167612831
6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
CID 156571026
(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one
CID 146191443
3-[7-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-4-(oxetan-3-yl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
CID 170736722
6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
CID 135386592
(2S)-10-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 176936327
(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 171740089
2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137636

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)quinazolin-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)quinazolin-2-one (CID 162472418) is 6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-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)quinazolin-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)quinazolin-2-one is Cn1c(=O)nc(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)quinazolin-2-one?
The InChIKey is CYLBXMBFUUFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N9O/c1-24(2,21-29-9-4-10-30-21)35-19-16-13-15(5-6-18(16)36(3)23(38)34-19)32-20-17(26)14-31-22(33-20)37-11-7-25(27,28)8-12-37/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,31,32,33)(H,34,35,38).
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)quinazolin-2-one?
6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one has a molecular weight of 541.99 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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)quinazolin-2-one is sourced from PubChem (CID 162472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).