4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C27H26N6O3 — CID 17017044

IUPAC4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2nc(NCc3ccccc3OC)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C27H26N6O3/c1-34-20-13-14-24(36-3)22(15-20)30-25-21-17-29-33(19-10-5-4-6-11-19)26(21)32-27(31-25)28-16-18-9-7-8-12-23(18)35-2/h4-15,17H,16H2,1-3H3,(H2,28,30,31,32)
InChIKeyVOEQGGGUHACKRI-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.20
Rot. Bonds9

About 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17017044) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17017044
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2nc(NCc3ccccc3OC)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C27H26N6O3/c1-34-20-13-14-24(36-3)22(15-20)30-25-21-17-29-33(19-10-5-4-6-11-19)26(21)32-27(31-25)28-16-18-9-7-8-12-23(18)35-2/h4-15,17H,16H2,1-3H3,(H2,28,30,31,32)
InChIKeyVOEQGGGUHACKRI-UHFFFAOYSA-N
XLogP5.20
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016940
2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 17016964
(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 35675034
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715244
4-N-(4-methoxyphenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27443533
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860141
N-(2,5-dimethoxyphenyl)-6-methyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 993516
4-N-[(2,5-dimethoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795295
4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567044
N-(2,5-dimethoxyphenyl)-3-(6-methyl-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882251
4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795281
2-N-(2-methoxy-5-methylphenyl)-4-N-[(2-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 91963270

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17017044) is 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1ccc(OC)c(Nc2nc(NCc3ccccc3OC)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is VOEQGGGUHACKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-34-20-13-14-24(36-3)22(15-20)30-25-21-17-29-33(19-10-5-4-6-11-19)26(21)32-27(31-25)28-16-18-9-7-8-12-23(18)35-2/h4-15,17H,16H2,1-3H3,(H2,28,30,31,32).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 482.54 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17017044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).