2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide

C19H22F2N6O3S — CID 50994977

IUPAC2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F
InChIInChI=1S/C19H22F2N6O3S/c1-4-7-31(29,30)26-14-6-5-13(20)17(18(14)21)19(28)24-12-9-22-16-8-15(23-11(2)3)25-27(16)10-12/h5-6,8-11,26H,4,7H2,1-3H3,(H,23,25)(H,24,28)
InChIKeyQWDXTKPGJYNJEM-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.23
Rot. Bonds8

About 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 50994977) has the molecular formula C19H22F2N6O3S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
PubChem CID50994977
Molecular FormulaC19H22F2N6O3S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F
InChIInChI=1S/C19H22F2N6O3S/c1-4-7-31(29,30)26-14-6-5-13(20)17(18(14)21)19(28)24-12-9-22-16-8-15(23-11(2)3)25-27(16)10-12/h5-6,8-11,26H,4,7H2,1-3H3,(H,23,25)(H,24,28)
InChIKeyQWDXTKPGJYNJEM-UHFFFAOYSA-N
XLogP3.23
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (CID 50994977) is 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC(C)C)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is QWDXTKPGJYNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3S/c1-4-7-31(29,30)26-14-6-5-13(20)17(18(14)21)19(28)24-12-9-22-16-8-15(23-11(2)3)25-27(16)10-12/h5-6,8-11,26H,4,7H2,1-3H3,(H,23,25)(H,24,28).
What are the key properties of 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 452.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 50994977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).