4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H18N6O — CID 67574874

IUPAC4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1[nH]nc2nc(Nc3ccccc3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C23H18N6O/c24-21-19-20(15-11-13-18(14-12-15)30-17-9-5-2-6-10-17)26-23(27-22(19)29-28-21)25-16-7-3-1-4-8-16/h1-14H,(H4,24,25,26,27,28,29)
InChIKeyTZRGNTNWFKPQCI-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.14
Rot. Bonds5

About 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 67574874) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID67574874
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1[nH]nc2nc(Nc3ccccc3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C23H18N6O/c24-21-19-20(15-11-13-18(14-12-15)30-17-9-5-2-6-10-17)26-23(27-22(19)29-28-21)25-16-7-3-1-4-8-16/h1-14H,(H4,24,25,26,27,28,29)
InChIKeyTZRGNTNWFKPQCI-UHFFFAOYSA-N
XLogP5.14
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 67574874) is 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1[nH]nc2nc(Nc3ccccc3)nc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is TZRGNTNWFKPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c24-21-19-20(15-11-13-18(14-12-15)30-17-9-5-2-6-10-17)26-23(27-22(19)29-28-21)25-16-7-3-1-4-8-16/h1-14H,(H4,24,25,26,27,28,29).
What are the key properties of 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 394.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)-6-N-phenyl-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 67574874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).