1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C24H26N6O — CID 1315297

IUPAC1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C24H26N6O/c1-17-4-9-22(18(2)14-17)30-24-21(15-27-30)23(25-16-26-24)29-12-10-28(11-13-29)19-5-7-20(31-3)8-6-19/h4-9,14-16H,10-13H2,1-3H3
InChIKeyMKXVIYGNYABIER-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.77
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 1315297) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID1315297
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C24H26N6O/c1-17-4-9-22(18(2)14-17)30-24-21(15-27-30)23(25-16-26-24)29-12-10-28(11-13-29)19-5-7-20(31-3)8-6-19/h4-9,14-16H,10-13H2,1-3H3
InChIKeyMKXVIYGNYABIER-UHFFFAOYSA-N
XLogP3.77
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 1315297) is 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is MKXVIYGNYABIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-4-9-22(18(2)14-17)30-24-21(15-27-30)23(25-16-26-24)29-12-10-28(11-13-29)19-5-7-20(31-3)8-6-19/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 414.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 1315297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).