4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide

C23H18F2N6O3S — CID 58316880

IUPAC4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide
SMILESCC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C#N)cc4)c3F)c12
InChIInChI=1S/C23H18F2N6O3S/c1-12(2)30-23-18-15(10-27-22(18)28-11-29-23)21(32)19-16(24)7-8-17(20(19)25)31-35(33,34)14-5-3-13(9-26)4-6-14/h3-8,10-12,31H,1-2H3,(H2,27,28,29,30)
InChIKeyUFBYZQFKWVEBNH-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.96
Rot. Bonds7

About 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide

4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide (PubChem CID 58316880) has the molecular formula C23H18F2N6O3S and a molecular weight of 496.50 g/mol. Its IUPAC name is 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide
PubChem CID58316880
Molecular FormulaC23H18F2N6O3S
Molecular Weight496.50 g/mol
Exact Mass496.11
IUPAC Name4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide
SMILESCC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C#N)cc4)c3F)c12
InChIInChI=1S/C23H18F2N6O3S/c1-12(2)30-23-18-15(10-27-22(18)28-11-29-23)21(32)19-16(24)7-8-17(20(19)25)31-35(33,34)14-5-3-13(9-26)4-6-14/h3-8,10-12,31H,1-2H3,(H2,27,28,29,30)
InChIKeyUFBYZQFKWVEBNH-UHFFFAOYSA-N
XLogP3.96
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 58316736
N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]pyridine-3-sulfonamide
CID 58316789
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 126731518
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
CID 53237971
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66644586
N-[2,4-difluoro-3-[4-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316814
[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731487
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646894
N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316727
N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 58316802

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide (CID 58316880) is 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide is CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C#N)cc4)c3F)c12.
What is the InChIKey of 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is UFBYZQFKWVEBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3S/c1-12(2)30-23-18-15(10-27-22(18)28-11-29-23)21(32)19-16(24)7-8-17(20(19)25)31-35(33,34)14-5-3-13(9-26)4-6-14/h3-8,10-12,31H,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide?
4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 496.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2,4-difluoro-3-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58316880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).