1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea

C22H22N6O — CID 15955031

IUPAC1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESCc1ccc(-n2ncc3c(NC(=O)Nc4ccc(C)c(C)c4)ncnc32)c(C)c1
InChIInChI=1S/C22H22N6O/c1-13-5-8-19(16(4)9-13)28-21-18(11-25-28)20(23-12-24-21)27-22(29)26-17-7-6-14(2)15(3)10-17/h5-12H,1-4H3,(H2,23,24,26,27,29)
InChIKeyIBMCNQLCPMFMAP-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.69
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea

1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea (PubChem CID 15955031) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
PubChem CID15955031
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESCc1ccc(-n2ncc3c(NC(=O)Nc4ccc(C)c(C)c4)ncnc32)c(C)c1
InChIInChI=1S/C22H22N6O/c1-13-5-8-19(16(4)9-13)28-21-18(11-25-28)20(23-12-24-21)27-22(29)26-17-7-6-14(2)15(3)10-17/h5-12H,1-4H3,(H2,23,24,26,27,29)
InChIKeyIBMCNQLCPMFMAP-UHFFFAOYSA-N
XLogP4.69
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea (CID 15955031) is 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea is Cc1ccc(-n2ncc3c(NC(=O)Nc4ccc(C)c(C)c4)ncnc32)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The InChIKey is IBMCNQLCPMFMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-13-5-8-19(16(4)9-13)28-21-18(11-25-28)20(23-12-24-21)27-22(29)26-17-7-6-14(2)15(3)10-17/h5-12H,1-4H3,(H2,23,24,26,27,29).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea has a molecular weight of 386.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea is sourced from PubChem (CID 15955031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).