N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine

C17H18F2N6O2S — CID 122445216

IUPACN-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ncc3c(N[C@@H]4CCNCC4(F)F)ncnc32)cc1
InChIInChI=1S/C17H18F2N6O2S/c1-11-2-4-12(5-3-11)28(26,27)25-16-13(8-23-25)15(21-10-22-16)24-14-6-7-20-9-17(14,18)19/h2-5,8,10,14,20H,6-7,9H2,1H3,(H,21,22,24)/t14-/m1/s1
InChIKeyRQTXZFZIBJISPG-CQSZACIVSA-N
MW408.43 g/mol
LogP1.78
Rot. Bonds4

About N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122445216) has the molecular formula C17H18F2N6O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122445216
Molecular FormulaC17H18F2N6O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC NameN-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ncc3c(N[C@@H]4CCNCC4(F)F)ncnc32)cc1
InChIInChI=1S/C17H18F2N6O2S/c1-11-2-4-12(5-3-11)28(26,27)25-16-13(8-23-25)15(21-10-22-16)24-14-6-7-20-9-17(14,18)19/h2-5,8,10,14,20H,6-7,9H2,1H3,(H,21,22,24)/t14-/m1/s1
InChIKeyRQTXZFZIBJISPG-CQSZACIVSA-N
XLogP1.78
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Czc-24832
CID 42623951
N-[(1R)-1-phenylethyl]-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 76322048
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905162
4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905338
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-benzylpyridine-3-sulfonamide
CID 42623224
5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-isopropylpyridine-3-sulfonamide
CID 42623869
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-propylpyridine-3-sulfonamide
CID 44621440
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-propan-2-ylpyridine-3-sulfonamide
CID 44621441
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 44621448
CID 44621449
CID 44621449
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-phenylpyridine-3-sulfonamide
CID 44621451

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine (CID 122445216) is N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ncc3c(N[C@@H]4CCNCC4(F)F)ncnc32)cc1.
What is the InChIKey of N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RQTXZFZIBJISPG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F2N6O2S/c1-11-2-4-12(5-3-11)28(26,27)25-16-13(8-23-25)15(21-10-22-16)24-14-6-7-20-9-17(14,18)19/h2-5,8,10,14,20H,6-7,9H2,1H3,(H,21,22,24)/t14-/m1/s1.
What are the key properties of N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 408.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,3-difluoropiperidin-4-yl]-1-(4-methylphenyl)sulfonylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122445216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).