4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C27H26N6O — CID 17016940

IUPAC4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccccc1CNc1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C27H26N6O/c1-18-13-14-21(15-19(18)2)30-25-23-17-29-33(22-10-5-4-6-11-22)26(23)32-27(31-25)28-16-20-9-7-8-12-24(20)34-3/h4-15,17H,16H2,1-3H3,(H2,28,30,31,32)
InChIKeyJXKSOZFWQCBCGX-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.80
Rot. Bonds7

About 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17016940) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17016940
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccccc1CNc1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C27H26N6O/c1-18-13-14-21(15-19(18)2)30-25-23-17-29-33(22-10-5-4-6-11-22)26(23)32-27(31-25)28-16-20-9-7-8-12-24(20)34-3/h4-15,17H,16H2,1-3H3,(H2,28,30,31,32)
InChIKeyJXKSOZFWQCBCGX-UHFFFAOYSA-N
XLogP5.80
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017044
2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 17016964
2-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 7708480
(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 35675034
4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016959
4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567041
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715244
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
4-N-(4-methoxyphenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27443533
6-N-(3,4-dimethylphenyl)-1-methyl-4-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8545365
4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017111
4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017013

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17016940) is 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccccc1CNc1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JXKSOZFWQCBCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-18-13-14-21(15-19(18)2)30-25-23-17-29-33(22-10-5-4-6-11-22)26(23)32-27(31-25)28-16-20-9-7-8-12-24(20)34-3/h4-15,17H,16H2,1-3H3,(H2,28,30,31,32).
What are the key properties of 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 450.55 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17016940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).