3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

C17H22N6O — CID 46345420

IUPAC3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCc1cccc(CNc2nc(NCCCO)nc3c2cnn3C)c1
InChIInChI=1S/C17H22N6O/c1-12-5-3-6-13(9-12)10-19-15-14-11-20-23(2)16(14)22-17(21-15)18-7-4-8-24/h3,5-6,9,11,24H,4,7-8,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyXZVFAYJJKGDNKZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.08
Rot. Bonds7

About 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (PubChem CID 46345420) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
PubChem CID46345420
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCc1cccc(CNc2nc(NCCCO)nc3c2cnn3C)c1
InChIInChI=1S/C17H22N6O/c1-12-5-3-6-13(9-12)10-19-15-14-11-20-23(2)16(14)22-17(21-15)18-7-4-8-24/h3,5-6,9,11,24H,4,7-8,10H2,1-2H3,(H2,18,19,21,22)
InChIKeyXZVFAYJJKGDNKZ-UHFFFAOYSA-N
XLogP2.08
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (CID 46345420) is 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is Cc1cccc(CNc2nc(NCCCO)nc3c2cnn3C)c1.
What is the InChIKey of 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The InChIKey is XZVFAYJJKGDNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12-5-3-6-13(9-12)10-19-15-14-11-20-23(2)16(14)22-17(21-15)18-7-4-8-24/h3,5-6,9,11,24H,4,7-8,10H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol has a molecular weight of 326.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is sourced from PubChem (CID 46345420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).