N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide

C17H20N6O2S — CID 54756022

IUPACN-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C17H20N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h4-8,10-11,22H,1,9H2,2-3H3,(H2,18,19,20)
InChIKeyAAFALAKLPXVLIO-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.47
Rot. Bonds6

About N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide

N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide (PubChem CID 54756022) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide
PubChem CID54756022
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C17H20N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h4-8,10-11,22H,1,9H2,2-3H3,(H2,18,19,20)
InChIKeyAAFALAKLPXVLIO-UHFFFAOYSA-N
XLogP2.47
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide (CID 54756022) is N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide?
The InChIKey is AAFALAKLPXVLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h4-8,10-11,22H,1,9H2,2-3H3,(H2,18,19,20).
What are the key properties of N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide?
N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 2.47, 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-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 54756022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).