N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

C20H18N8O3S — CID 69053741

IUPACN-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(Cn3ncc4c(-c5ccco5)nc(N)nc43)c2)c1
InChIInChI=1S/C20H18N8O3S/c1-27-11-17(22-12-27)32(29,30)26-14-5-2-4-13(8-14)10-28-19-15(9-23-28)18(24-20(21)25-19)16-6-3-7-31-16/h2-9,11-12,26H,10H2,1H3,(H2,21,24,25)
InChIKeyGIGILFWHBOFNOL-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.25
Rot. Bonds6

About N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 69053741) has the molecular formula C20H18N8O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID69053741
Molecular FormulaC20H18N8O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC NameN-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(Cn3ncc4c(-c5ccco5)nc(N)nc43)c2)c1
InChIInChI=1S/C20H18N8O3S/c1-27-11-17(22-12-27)32(29,30)26-14-5-2-4-13(8-14)10-28-19-15(9-23-28)18(24-20(21)25-19)16-6-3-7-31-16/h2-9,11-12,26H,10H2,1H3,(H2,21,24,25)
InChIKeyGIGILFWHBOFNOL-UHFFFAOYSA-N
XLogP2.25
TPSA146.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 69053741) is N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cccc(Cn3ncc4c(-c5ccco5)nc(N)nc43)c2)c1.
What is the InChIKey of N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is GIGILFWHBOFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3S/c1-27-11-17(22-12-27)32(29,30)26-14-5-2-4-13(8-14)10-28-19-15(9-23-28)18(24-20(21)25-19)16-6-3-7-31-16/h2-9,11-12,26H,10H2,1H3,(H2,21,24,25).
What are the key properties of N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 450.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 69053741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).