N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

C21H24N8O2S — CID 164581022

IUPACN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)cc3)nc(NCCN(C)C)c12
InChIInChI=1S/C21H24N8O2S/c1-14-18-20(23-12-13-29(2)3)24-19(25-21(18)27-26-14)15-7-9-16(10-8-15)28-32(30,31)17-6-4-5-11-22-17/h4-11,28H,12-13H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyKLPXLECOAXIKCG-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.50
Rot. Bonds8

About N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (PubChem CID 164581022) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
PubChem CID164581022
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)cc3)nc(NCCN(C)C)c12
InChIInChI=1S/C21H24N8O2S/c1-14-18-20(23-12-13-29(2)3)24-19(25-21(18)27-26-14)15-7-9-16(10-8-15)28-32(30,31)17-6-4-5-11-22-17/h4-11,28H,12-13H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyKLPXLECOAXIKCG-UHFFFAOYSA-N
XLogP2.50
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (CID 164581022) is N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)cc3)nc(NCCN(C)C)c12.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
The InChIKey is KLPXLECOAXIKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-14-18-20(23-12-13-29(2)3)24-19(25-21(18)27-26-14)15-7-9-16(10-8-15)28-32(30,31)17-6-4-5-11-22-17/h4-11,28H,12-13H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide has a molecular weight of 452.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 164581022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).