N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide

C21H25N9O2S — CID 118380588

IUPACN-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCN1CCC(n2cc(Nc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4cn[nH]c34)cn2)CC1
InChIInChI=1S/C21H25N9O2S/c1-29-8-6-17(7-9-29)30-13-16(11-23-30)24-21-19-18(12-22-27-19)25-20(26-21)14-4-3-5-15(10-14)28-33(2,31)32/h3-5,10-13,17,28H,6-9H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyQBTMOKJTGWNMAB-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.60
Rot. Bonds6

About N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide

N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 118380588) has the molecular formula C21H25N9O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID118380588
Molecular FormulaC21H25N9O2S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC NameN-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCN1CCC(n2cc(Nc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4cn[nH]c34)cn2)CC1
InChIInChI=1S/C21H25N9O2S/c1-29-8-6-17(7-9-29)30-13-16(11-23-30)24-21-19-18(12-22-27-19)25-20(26-21)14-4-3-5-15(10-14)28-33(2,31)32/h3-5,10-13,17,28H,6-9H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyQBTMOKJTGWNMAB-UHFFFAOYSA-N
XLogP2.60
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide 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-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 118380588) is N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide is CN1CCC(n2cc(Nc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4cn[nH]c34)cn2)CC1.
What is the InChIKey of N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is QBTMOKJTGWNMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O2S/c1-29-8-6-17(7-9-29)30-13-16(11-23-30)24-21-19-18(12-22-27-19)25-20(26-21)14-4-3-5-15(10-14)28-33(2,31)32/h3-5,10-13,17,28H,6-9H2,1-2H3,(H,22,27)(H,24,25,26).
What are the key properties of N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 467.56 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118380588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).