N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide

C20H18F2N6O3S — CID 86268177

IUPACN-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
SMILESCCCOc1nc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc2n[nH]c(N)c12
InChIInChI=1S/C20H18F2N6O3S/c1-2-9-31-20-16-17(23)26-27-19(16)24-18(25-20)11-3-6-13(7-4-11)28-32(29,30)15-10-12(21)5-8-14(15)22/h3-8,10,28H,2,9H2,1H3,(H3,23,24,25,26,27)
InChIKeyPXQQZKDDXTVHAK-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.47
Rot. Bonds7

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

N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 86268177) has the molecular formula C20H18F2N6O3S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID86268177
Molecular FormulaC20H18F2N6O3S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC NameN-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
SMILESCCCOc1nc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc2n[nH]c(N)c12
InChIInChI=1S/C20H18F2N6O3S/c1-2-9-31-20-16-17(23)26-27-19(16)24-18(25-20)11-3-6-13(7-4-11)28-32(29,30)15-10-12(21)5-8-14(15)22/h3-8,10,28H,2,9H2,1H3,(H3,23,24,25,26,27)
InChIKeyPXQQZKDDXTVHAK-UHFFFAOYSA-N
XLogP3.47
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide (CID 86268177) is N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide is CCCOc1nc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc2n[nH]c(N)c12.
What is the InChIKey of N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is PXQQZKDDXTVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3S/c1-2-9-31-20-16-17(23)26-27-19(16)24-18(25-20)11-3-6-13(7-4-11)28-32(29,30)15-10-12(21)5-8-14(15)22/h3-8,10,28H,2,9H2,1H3,(H3,23,24,25,26,27).
What are the key properties of N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide?
N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 460.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 86268177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).