1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H17N5O — CID 656061

IUPAC1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H17N5O/c1-25-16-9-7-15(8-10-16)23-18-17-11-22-24(19(17)21-13-20-18)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,20,21,23)
InChIKeyMMRNSEFJHIVRBF-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.63
Rot. Bonds5

About 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 656061) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID656061
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H17N5O/c1-25-16-9-7-15(8-10-16)23-18-17-11-22-24(19(17)21-13-20-18)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,20,21,23)
InChIKeyMMRNSEFJHIVRBF-UHFFFAOYSA-N
XLogP3.63
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 656061) is 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MMRNSEFJHIVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-25-16-9-7-15(8-10-16)23-18-17-11-22-24(19(17)21-13-20-18)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,20,21,23).
What are the key properties of 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 331.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 656061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).