3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol

C12H12N6O — CID 122178654

IUPAC3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol
SMILESCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1
InChIInChI=1S/C12H12N6O/c1-13-12-17-10-9(14-6-15-10)11(18-12)16-7-3-2-4-8(19)5-7/h2-6,19H,1H3,(H3,13,14,15,16,17,18)
InChIKeyPUGZAQJVUJDBHJ-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.84
Rot. Bonds3

About 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol

3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol (PubChem CID 122178654) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol
PubChem CID122178654
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol
SMILESCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1
InChIInChI=1S/C12H12N6O/c1-13-12-17-10-9(14-6-15-10)11(18-12)16-7-3-2-4-8(19)5-7/h2-6,19H,1H3,(H3,13,14,15,16,17,18)
InChIKeyPUGZAQJVUJDBHJ-UHFFFAOYSA-N
XLogP1.84
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol?
The IUPAC name of 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol (CID 122178654) is 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol?
The canonical SMILES for 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol is CNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1.
What is the InChIKey of 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol?
The InChIKey is PUGZAQJVUJDBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-13-12-17-10-9(14-6-15-10)11(18-12)16-7-3-2-4-8(19)5-7/h2-6,19H,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol?
3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol has a molecular weight of 256.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol is sourced from PubChem (CID 122178654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).