4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C27H29N7O3S — CID 164580874

IUPAC4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C27H29N7O3S/c1-17(2)34-14-12-22(13-15-34)37-27-24-18(3)31-32-26(24)29-25(30-27)20-6-8-21(9-7-20)33-38(35,36)23-10-4-19(16-28)5-11-23/h4-11,17,22,33H,12-15H2,1-3H3,(H,29,30,31,32)
InChIKeyFNPNBUSVIAVOSK-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.25
Rot. Bonds7

About 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 164580874) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID164580874
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C27H29N7O3S/c1-17(2)34-14-12-22(13-15-34)37-27-24-18(3)31-32-26(24)29-25(30-27)20-6-8-21(9-7-20)33-38(35,36)23-10-4-19(16-28)5-11-23/h4-11,17,22,33H,12-15H2,1-3H3,(H,29,30,31,32)
InChIKeyFNPNBUSVIAVOSK-UHFFFAOYSA-N
XLogP4.25
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 164580874) is 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is FNPNBUSVIAVOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-17(2)34-14-12-22(13-15-34)37-27-24-18(3)31-32-26(24)29-25(30-27)20-6-8-21(9-7-20)33-38(35,36)23-10-4-19(16-28)5-11-23/h4-11,17,22,33H,12-15H2,1-3H3,(H,29,30,31,32).
What are the key properties of 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 531.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164580874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).