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

C20H19N5O2 — CID 660898

IUPAC1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C20H19N5O2/c1-26-17-9-8-15(10-18(17)27-2)24-19-16-11-23-25(20(16)22-13-21-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,24)
InChIKeyKORDZYYEBBVDAZ-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.64
Rot. Bonds6

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

1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 660898) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID660898
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C20H19N5O2/c1-26-17-9-8-15(10-18(17)27-2)24-19-16-11-23-25(20(16)22-13-21-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,24)
InChIKeyKORDZYYEBBVDAZ-UHFFFAOYSA-N
XLogP3.64
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 660898) is 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KORDZYYEBBVDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-26-17-9-8-15(10-18(17)27-2)24-19-16-11-23-25(20(16)22-13-21-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,24).
What are the key properties of 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 361.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 660898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).