5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

C26H26ClFN6O3S — CID 86270186

IUPAC5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12
InChIInChI=1S/C26H26ClFN6O3S/c1-15-23-25(32-31-15)29-24(30-26(23)37-20-10-12-34(13-11-20)19-7-8-19)16-2-5-18(6-3-16)33-38(35,36)22-14-17(27)4-9-21(22)28/h2-6,9,14,19-20,33H,7-8,10-13H2,1H3,(H,29,30,31,32)
InChIKeyYJCUOPUYDCNYOE-UHFFFAOYSA-N
MW557.05 g/mol
LogP4.93
Rot. Bonds7

About 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 86270186) has the molecular formula C26H26ClFN6O3S and a molecular weight of 557.05 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID86270186
Molecular FormulaC26H26ClFN6O3S
Molecular Weight557.05 g/mol
Exact Mass556.15
IUPAC Name5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12
InChIInChI=1S/C26H26ClFN6O3S/c1-15-23-25(32-31-15)29-24(30-26(23)37-20-10-12-34(13-11-20)19-7-8-19)16-2-5-18(6-3-16)33-38(35,36)22-14-17(27)4-9-21(22)28/h2-6,9,14,19-20,33H,7-8,10-13H2,1H3,(H,29,30,31,32)
InChIKeyYJCUOPUYDCNYOE-UHFFFAOYSA-N
XLogP4.93
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (CID 86270186) is 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12.
What is the InChIKey of 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is YJCUOPUYDCNYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O3S/c1-15-23-25(32-31-15)29-24(30-26(23)37-20-10-12-34(13-11-20)19-7-8-19)16-2-5-18(6-3-16)33-38(35,36)22-14-17(27)4-9-21(22)28/h2-6,9,14,19-20,33H,7-8,10-13H2,1H3,(H,29,30,31,32).
What are the key properties of 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 557.05 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-(1-cyclopropylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 86270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).