N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide

C22H19F2N5O3S — CID 10050444

IUPACN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c2c(N)ncnc21
InChIInChI=1S/C22H19F2N5O3S/c1-12(2)29-10-16(19-21(25)26-11-27-22(19)29)20(30)13-4-3-5-14(8-13)28-33(31,32)15-6-7-17(23)18(24)9-15/h3-12,28H,1-2H3,(H2,25,26,27)
InChIKeyXOWMCAOPZCYKCS-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.90
Rot. Bonds6

About N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 10050444) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID10050444
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c2c(N)ncnc21
InChIInChI=1S/C22H19F2N5O3S/c1-12(2)29-10-16(19-21(25)26-11-27-22(19)29)20(30)13-4-3-5-14(8-13)28-33(31,32)15-6-7-17(23)18(24)9-15/h3-12,28H,1-2H3,(H2,25,26,27)
InChIKeyXOWMCAOPZCYKCS-UHFFFAOYSA-N
XLogP3.90
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide (CID 10050444) is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide is CC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is XOWMCAOPZCYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-12(2)29-10-16(19-21(25)26-11-27-22(19)29)20(30)13-4-3-5-14(8-13)28-33(31,32)15-6-7-17(23)18(24)9-15/h3-12,28H,1-2H3,(H2,25,26,27).
What are the key properties of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide?
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 471.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 10050444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).