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

C22H26N8O3S — CID 164581081

IUPACN-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cccnc4)cc3)nc(NCCN(C)CCO)c12
InChIInChI=1S/C22H26N8O3S/c1-15-19-21(24-10-11-30(2)12-13-31)25-20(26-22(19)28-27-15)16-5-7-17(8-6-16)29-34(32,33)18-4-3-9-23-14-18/h3-9,14,29,31H,10-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyKEVGVVJIROKRAQ-UHFFFAOYSA-N
MW482.57 g/mol
LogP1.86
Rot. Bonds10

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

N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide (PubChem CID 164581081) has the molecular formula C22H26N8O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide
PubChem CID164581081
Molecular FormulaC22H26N8O3S
Molecular Weight482.57 g/mol
Exact Mass482.18
IUPAC NameN-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cccnc4)cc3)nc(NCCN(C)CCO)c12
InChIInChI=1S/C22H26N8O3S/c1-15-19-21(24-10-11-30(2)12-13-31)25-20(26-22(19)28-27-15)16-5-7-17(8-6-16)29-34(32,33)18-4-3-9-23-14-18/h3-9,14,29,31H,10-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyKEVGVVJIROKRAQ-UHFFFAOYSA-N
XLogP1.86
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide (CID 164581081) is N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cccnc4)cc3)nc(NCCN(C)CCO)c12.
What is the InChIKey of N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide?
The InChIKey is KEVGVVJIROKRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3S/c1-15-19-21(24-10-11-30(2)12-13-31)25-20(26-22(19)28-27-15)16-5-7-17(8-6-16)29-34(32,33)18-4-3-9-23-14-18/h3-9,14,29,31H,10-13H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide?
N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide has a molecular weight of 482.57 g/mol, XLogP of 1.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 164581081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).