N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C21H17N5O — CID 42889550

IUPACN-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NC(c3ccccc3)c3cc4ccccc4o3)ncnc21
InChIInChI=1S/C21H17N5O/c1-26-21-16(12-24-26)20(22-13-23-21)25-19(14-7-3-2-4-8-14)18-11-15-9-5-6-10-17(15)27-18/h2-13,19H,1H3,(H,22,23,25)
InChIKeyWMUWKPVTSLZSDA-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.31
Rot. Bonds4

About N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 42889550) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID42889550
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC NameN-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NC(c3ccccc3)c3cc4ccccc4o3)ncnc21
InChIInChI=1S/C21H17N5O/c1-26-21-16(12-24-26)20(22-13-23-21)25-19(14-7-3-2-4-8-14)18-11-15-9-5-6-10-17(15)27-18/h2-13,19H,1H3,(H,22,23,25)
InChIKeyWMUWKPVTSLZSDA-UHFFFAOYSA-N
XLogP4.31
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 42889550) is N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NC(c3ccccc3)c3cc4ccccc4o3)ncnc21.
What is the InChIKey of N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WMUWKPVTSLZSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-26-21-16(12-24-26)20(22-13-23-21)25-19(14-7-3-2-4-8-14)18-11-15-9-5-6-10-17(15)27-18/h2-13,19H,1H3,(H,22,23,25).
What are the key properties of N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 355.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 42889550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).