1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol

C22H23F3N4O3S — CID 171084963

IUPAC1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol
SMILESC=CCC(C)(O)C(F)(F)c1cccc(CNc2nc(C)nc3cnc(S(C)(=O)=O)cc23)c1F
InChIInChI=1S/C22H23F3N4O3S/c1-5-9-21(3,30)22(24,25)16-8-6-7-14(19(16)23)11-27-20-15-10-18(33(4,31)32)26-12-17(15)28-13(2)29-20/h5-8,10,12,30H,1,9,11H2,2-4H3,(H,27,28,29)
InChIKeyNXZILELHXNAPPG-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.91
Rot. Bonds8

About 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol

1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol (PubChem CID 171084963) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol
PubChem CID171084963
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol
SMILESC=CCC(C)(O)C(F)(F)c1cccc(CNc2nc(C)nc3cnc(S(C)(=O)=O)cc23)c1F
InChIInChI=1S/C22H23F3N4O3S/c1-5-9-21(3,30)22(24,25)16-8-6-7-14(19(16)23)11-27-20-15-10-18(33(4,31)32)26-12-17(15)28-13(2)29-20/h5-8,10,12,30H,1,9,11H2,2-4H3,(H,27,28,29)
InChIKeyNXZILELHXNAPPG-UHFFFAOYSA-N
XLogP3.91
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-3-yn-2-ol
CID 171084924
2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 166073266
4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
CID 167029067
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
7-fluoro-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166217
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 171084974
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 156537278
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
CID 170146760
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol?
The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol (CID 171084963) is 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol?
The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol is C=CCC(C)(O)C(F)(F)c1cccc(CNc2nc(C)nc3cnc(S(C)(=O)=O)cc23)c1F.
What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol?
The InChIKey is NXZILELHXNAPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-5-9-21(3,30)22(24,25)16-8-6-7-14(19(16)23)11-27-20-15-10-18(33(4,31)32)26-12-17(15)28-13(2)29-20/h5-8,10,12,30H,1,9,11H2,2-4H3,(H,27,28,29).
What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol?
1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol has a molecular weight of 480.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-4-en-2-ol is sourced from PubChem (CID 171084963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).