4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol

C17H22N6O — CID 118518108

IUPAC4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol
SMILESCCCC(C)Nc1nc(Nc2ccc(O)cc2)nc2c1ncn2C
InChIInChI=1S/C17H22N6O/c1-4-5-11(2)19-15-14-16(23(3)10-18-14)22-17(21-15)20-12-6-8-13(24)9-7-12/h6-11,24H,4-5H2,1-3H3,(H2,19,20,21,22)
InChIKeyMQUNUEGRWGFNHL-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.41
Rot. Bonds6

About 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol

4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol (PubChem CID 118518108) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol
PubChem CID118518108
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol
SMILESCCCC(C)Nc1nc(Nc2ccc(O)cc2)nc2c1ncn2C
InChIInChI=1S/C17H22N6O/c1-4-5-11(2)19-15-14-16(23(3)10-18-14)22-17(21-15)20-12-6-8-13(24)9-7-12/h6-11,24H,4-5H2,1-3H3,(H2,19,20,21,22)
InChIKeyMQUNUEGRWGFNHL-UHFFFAOYSA-N
XLogP3.41
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol with MolForge

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

Launch Full Analysis

Related Compounds

Olomoucine Ii
CID 5494414
4-(1H-1,3-benzodiazol-1-yl)phenol
CID 5328449
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
2-[[2-[[1-(2-Aminoethyl)-4-piperidyl]amino]benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
CID 511012
3-[[9-Cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
CID 54761308
N-[7-(4-methoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 4905403
N-(4-methoxyphenyl)-1-methyl-1H-imidazo[4,5-c]pyridin-4-amine
CID 15266433
6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 756705
meta-Topolin
CID 11557770

Frequently Asked Questions

What is the IUPAC name of 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol?
The IUPAC name of 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol (CID 118518108) is 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol?
The canonical SMILES for 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol is CCCC(C)Nc1nc(Nc2ccc(O)cc2)nc2c1ncn2C.
What is the InChIKey of 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol?
The InChIKey is MQUNUEGRWGFNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-4-5-11(2)19-15-14-16(23(3)10-18-14)22-17(21-15)20-12-6-8-13(24)9-7-12/h6-11,24H,4-5H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol?
4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol has a molecular weight of 326.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-methyl-6-(pentan-2-ylamino)purin-2-yl]amino]phenol is sourced from PubChem (CID 118518108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).