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

C23H25F3N8O3S — CID 164580882

IUPACN-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccn4)cc3)nc(NCCN(C)CCO)c12
InChIInChI=1S/C23H25F3N8O3S/c1-14-19-21(28-9-10-34(2)11-12-35)29-20(30-22(19)32-31-14)15-3-5-17(6-4-15)33-38(36,37)18-13-16(7-8-27-18)23(24,25)26/h3-8,13,33,35H,9-12H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyAZELWQGZYCKFBQ-UHFFFAOYSA-N
MW550.57 g/mol
LogP2.88
Rot. Bonds10

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

N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 164580882) has the molecular formula C23H25F3N8O3S and a molecular weight of 550.57 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]-4-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID164580882
Molecular FormulaC23H25F3N8O3S
Molecular Weight550.57 g/mol
Exact Mass550.17
IUPAC NameN-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccn4)cc3)nc(NCCN(C)CCO)c12
InChIInChI=1S/C23H25F3N8O3S/c1-14-19-21(28-9-10-34(2)11-12-35)29-20(30-22(19)32-31-14)15-3-5-17(6-4-15)33-38(36,37)18-13-16(7-8-27-18)23(24,25)26/h3-8,13,33,35H,9-12H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyAZELWQGZYCKFBQ-UHFFFAOYSA-N
XLogP2.88
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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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]-4-(trifluoromethyl)pyridine-2-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]-4-(trifluoromethyl)pyridine-2-sulfonamide (CID 164580882) is N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-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]-4-(trifluoromethyl)pyridine-2-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]-4-(trifluoromethyl)pyridine-2-sulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C(F)(F)F)ccn4)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]-4-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is AZELWQGZYCKFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3S/c1-14-19-21(28-9-10-34(2)11-12-35)29-20(30-22(19)32-31-14)15-3-5-17(6-4-15)33-38(36,37)18-13-16(7-8-27-18)23(24,25)26/h3-8,13,33,35H,9-12H2,1-2H3,(H2,28,29,30,31,32).
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]-4-(trifluoromethyl)pyridine-2-sulfonamide?
N-[4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 550.57 g/mol, XLogP of 2.88, 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]-4-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 164580882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).