N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide

C22H19N7O3S — CID 86268372

IUPACN-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
SMILESCOc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C22H19N7O3S/c1-32-16-9-6-14(11-23)17(10-16)33(30,31)29-15-7-4-13(5-8-15)21-25-19(12-2-3-12)18-20(24)27-28-22(18)26-21/h4-10,12,29H,2-3H2,1H3,(H3,24,25,26,27,28)
InChIKeySVDUDQKKYRGDCR-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.16
Rot. Bonds6

About N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide

N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide (PubChem CID 86268372) has the molecular formula C22H19N7O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
PubChem CID86268372
Molecular FormulaC22H19N7O3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC NameN-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
SMILESCOc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C22H19N7O3S/c1-32-16-9-6-14(11-23)17(10-16)33(30,31)29-15-7-4-13(5-8-15)21-25-19(12-2-3-12)18-20(24)27-28-22(18)26-21/h4-10,12,29H,2-3H2,1H3,(H3,24,25,26,27,28)
InChIKeySVDUDQKKYRGDCR-UHFFFAOYSA-N
XLogP3.16
TPSA159.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide (CID 86268372) is N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide is COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4c(N)[nH]nc4n3)cc2)c1.
What is the InChIKey of N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
The InChIKey is SVDUDQKKYRGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S/c1-32-16-9-6-14(11-23)17(10-16)33(30,31)29-15-7-4-13(5-8-15)21-25-19(12-2-3-12)18-20(24)27-28-22(18)26-21/h4-10,12,29H,2-3H2,1H3,(H3,24,25,26,27,28).
What are the key properties of N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide has a molecular weight of 461.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide is sourced from PubChem (CID 86268372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).