N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide

C26H29FN6O4S — CID 86267958

IUPACN-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(OC)ccc4F)cc3)nc3n[nH]c(C)c23)CC1
InChIInChI=1S/C26H29FN6O4S/c1-4-33-13-11-19(12-14-33)37-26-23-16(2)30-31-25(23)28-24(29-26)17-5-7-18(8-6-17)32-38(34,35)22-15-20(36-3)9-10-21(22)27/h5-10,15,19,32H,4,11-14H2,1-3H3,(H,28,29,30,31)
InChIKeyTTWYXUOTLUMSAH-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.14
Rot. Bonds8

About N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide

N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide (PubChem CID 86267958) has the molecular formula C26H29FN6O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
PubChem CID86267958
Molecular FormulaC26H29FN6O4S
Molecular Weight540.62 g/mol
Exact Mass540.20
IUPAC NameN-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(OC)ccc4F)cc3)nc3n[nH]c(C)c23)CC1
InChIInChI=1S/C26H29FN6O4S/c1-4-33-13-11-19(12-14-33)37-26-23-16(2)30-31-25(23)28-24(29-26)17-5-7-18(8-6-17)32-38(34,35)22-15-20(36-3)9-10-21(22)27/h5-10,15,19,32H,4,11-14H2,1-3H3,(H,28,29,30,31)
InChIKeyTTWYXUOTLUMSAH-UHFFFAOYSA-N
XLogP4.14
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide (CID 86267958) is N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide is CCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(OC)ccc4F)cc3)nc3n[nH]c(C)c23)CC1.
What is the InChIKey of N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The InChIKey is TTWYXUOTLUMSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-4-33-13-11-19(12-14-33)37-26-23-16(2)30-31-25(23)28-24(29-26)17-5-7-18(8-6-17)32-38(34,35)22-15-20(36-3)9-10-21(22)27/h5-10,15,19,32H,4,11-14H2,1-3H3,(H,28,29,30,31).
What are the key properties of N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide has a molecular weight of 540.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-ethylpiperidin-4-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 86267958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).