6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C26H24N6O — CID 42667675

IUPAC6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(N(C)Cc4ccccc4)nc(-c4ccccc4)c3c2N)cc1
InChIInChI=1S/C26H24N6O/c1-31(17-18-9-5-3-6-10-18)26-28-23(19-11-7-4-8-12-19)22-24(27)32(30-25(22)29-26)20-13-15-21(33-2)16-14-20/h3-16H,17,27H2,1-2H3
InChIKeyCBNBEDYUAGCHKF-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.71
Rot. Bonds6

About 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667675) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667675
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(N(C)Cc4ccccc4)nc(-c4ccccc4)c3c2N)cc1
InChIInChI=1S/C26H24N6O/c1-31(17-18-9-5-3-6-10-18)26-28-23(19-11-7-4-8-12-19)22-24(27)32(30-25(22)29-26)20-13-15-21(33-2)16-14-20/h3-16H,17,27H2,1-2H3
InChIKeyCBNBEDYUAGCHKF-UHFFFAOYSA-N
XLogP4.71
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667675) is 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-n2nc3nc(N(C)Cc4ccccc4)nc(-c4ccccc4)c3c2N)cc1.
What is the InChIKey of 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is CBNBEDYUAGCHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-31(17-18-9-5-3-6-10-18)26-28-23(19-11-7-4-8-12-19)22-24(27)32(30-25(22)29-26)20-13-15-21(33-2)16-14-20/h3-16H,17,27H2,1-2H3.
What are the key properties of 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 436.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-(4-methoxyphenyl)-6-N-methyl-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).