N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C19H26F2N8O2S — CID 54579116

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCC(C)S(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C19H26F2N8O2S/c1-13(2)32(30,31)28-5-3-4-14(9-28)10-29-18-15(7-24-29)6-22-19(26-18)25-16-8-23-27(11-16)12-17(20)21/h6-8,11,13-14,17H,3-5,9-10,12H2,1-2H3,(H,22,25,26)
InChIKeyYLEMCIPASQVXPG-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.48
Rot. Bonds8

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 54579116) has the molecular formula C19H26F2N8O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID54579116
Molecular FormulaC19H26F2N8O2S
Molecular Weight468.53 g/mol
Exact Mass468.19
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCC(C)S(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C19H26F2N8O2S/c1-13(2)32(30,31)28-5-3-4-14(9-28)10-29-18-15(7-24-29)6-22-19(26-18)25-16-8-23-27(11-16)12-17(20)21/h6-8,11,13-14,17H,3-5,9-10,12H2,1-2H3,(H,22,25,26)
InChIKeyYLEMCIPASQVXPG-UHFFFAOYSA-N
XLogP2.48
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 54579116) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is CC(C)S(=O)(=O)N1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is YLEMCIPASQVXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N8O2S/c1-13(2)32(30,31)28-5-3-4-14(9-28)10-29-18-15(7-24-29)6-22-19(26-18)25-16-8-23-27(11-16)12-17(20)21/h6-8,11,13-14,17H,3-5,9-10,12H2,1-2H3,(H,22,25,26).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 468.53 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 54579116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).