1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

C21H22N6O — CID 17016810

IUPAC1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCCC(O)Nc1nc(Nc2ccc(C)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H22N6O/c1-3-18(28)24-21-25-19(23-15-11-9-14(2)10-12-15)17-13-22-27(20(17)26-21)16-7-5-4-6-8-16/h4-13,18,28H,3H2,1-2H3,(H2,23,24,25,26)
InChIKeyUQJOKYWERRSEMM-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.01
Rot. Bonds6

About 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (PubChem CID 17016810) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.

Molecular Properties

Compound Name1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
PubChem CID17016810
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCCC(O)Nc1nc(Nc2ccc(C)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H22N6O/c1-3-18(28)24-21-25-19(23-15-11-9-14(2)10-12-15)17-13-22-27(20(17)26-21)16-7-5-4-6-8-16/h4-13,18,28H,3H2,1-2H3,(H2,23,24,25,26)
InChIKeyUQJOKYWERRSEMM-UHFFFAOYSA-N
XLogP4.01
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol 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-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The IUPAC name of 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (CID 17016810) is 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.
What is the SMILES notation for 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The canonical SMILES for 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is CCC(O)Nc1nc(Nc2ccc(C)cc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The InChIKey is UQJOKYWERRSEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-3-18(28)24-21-25-19(23-15-11-9-14(2)10-12-15)17-13-22-27(20(17)26-21)16-7-5-4-6-8-16/h4-13,18,28H,3H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol has a molecular weight of 374.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is sourced from PubChem (CID 17016810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).