[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid

C25H28F5N7O5S — CID 154976605

IUPAC[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)CCC(F)(F)F)cc2F)nc2cnc(NC3CCC(NC(=O)O)CC3)nc21
InChIInChI=1S/C25H28F5N7O5S/c1-12(2)37-21-18(11-31-23(35-21)32-13-3-5-14(6-4-13)33-24(39)40)34-20(22(37)38)19-16(26)9-15(10-17(19)27)36-43(41,42)8-7-25(28,29)30/h9-14,33,36H,3-8H2,1-2H3,(H,39,40)(H,31,32,35)
InChIKeyOJCHUPMNBYQELE-UHFFFAOYSA-N
MW633.60 g/mol
LogP4.40
Rot. Bonds9

About [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid

[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 154976605) has the molecular formula C25H28F5N7O5S and a molecular weight of 633.60 g/mol. Its IUPAC name is [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID154976605
Molecular FormulaC25H28F5N7O5S
Molecular Weight633.60 g/mol
Exact Mass633.18
IUPAC Name[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)CCC(F)(F)F)cc2F)nc2cnc(NC3CCC(NC(=O)O)CC3)nc21
InChIInChI=1S/C25H28F5N7O5S/c1-12(2)37-21-18(11-31-23(35-21)32-13-3-5-14(6-4-13)33-24(39)40)34-20(22(37)38)19-16(26)9-15(10-17(19)27)36-43(41,42)8-7-25(28,29)30/h9-14,33,36H,3-8H2,1-2H3,(H,39,40)(H,31,32,35)
InChIKeyOJCHUPMNBYQELE-UHFFFAOYSA-N
XLogP4.40
TPSA168.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.60
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid with MolForge

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Related Compounds

[4-[[8-[(2R)-butan-2-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 154976646
3,3,3-trifluoro-N-[2-fluoro-4-[2-[[4-(1-methylimidazol-2-yl)cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 154976774
N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 164993759
3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
CID 154981134
(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976620
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
6-chloro-2-(cyclohexylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954287
2-[(4-hydroxycyclohexyl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 118146892
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
N-[2,3,6-trifluoro-5-(2-fluorophenyl)-4-[2-[[(3S,5R)-5-hydroxypiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 178181206
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid (CID 154976605) is [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid is CC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)CCC(F)(F)F)cc2F)nc2cnc(NC3CCC(NC(=O)O)CC3)nc21.
What is the InChIKey of [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is OJCHUPMNBYQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N7O5S/c1-12(2)37-21-18(11-31-23(35-21)32-13-3-5-14(6-4-13)33-24(39)40)34-20(22(37)38)19-16(26)9-15(10-17(19)27)36-43(41,42)8-7-25(28,29)30/h9-14,33,36H,3-8H2,1-2H3,(H,39,40)(H,31,32,35).
What are the key properties of [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 633.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[2,6-difluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7-oxo-8-propan-2-ylpteridin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 154976605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).