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'}

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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).