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

C22H21F3N4O3S — CID 171084924

IUPAC1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-3-yn-2-ol
SMILESCC#CC(C)(O)C(F)(F)c1cccc(CNc2nc(C)nc3cnc(S(C)(=O)=O)cc23)c1F
InChIInChI=1S/C22H21F3N4O3S/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/h6-8,10,12,30H,11H2,1-4H3,(H,27,28,29)
InChIKeyJDCSXXXPAWCDJC-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.35
Rot. Bonds6

About 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

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 (PubChem CID 171084924) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 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-3-yn-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-3-yn-2-ol
PubChem CID171084924
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name1,1-difluoro-1-[2-fluoro-3-[[(2-methyl-6-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]-2-methylpent-3-yn-2-ol
SMILESCC#CC(C)(O)C(F)(F)c1cccc(CNc2nc(C)nc3cnc(S(C)(=O)=O)cc23)c1F
InChIInChI=1S/C22H21F3N4O3S/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/h6-8,10,12,30H,11H2,1-4H3,(H,27,28,29)
InChIKeyJDCSXXXPAWCDJC-UHFFFAOYSA-N
XLogP3.35
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-3-yn-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-3-yn-2-ol (CID 171084924) is 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.
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-3-yn-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-3-yn-2-ol is CC#CC(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-3-yn-2-ol?
The InChIKey is JDCSXXXPAWCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/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/h6-8,10,12,30H,11H2,1-4H3,(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-3-yn-2-ol?
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 has a molecular weight of 478.50 g/mol, XLogP of 3.35, 6 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-3-yn-2-ol is sourced from PubChem (CID 171084924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).