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

C16H20N6O — CID 122178653

IUPAC3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol
SMILESCC(C)CCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1
InChIInChI=1S/C16H20N6O/c1-10(2)6-7-17-16-21-14-13(18-9-19-14)15(22-16)20-11-4-3-5-12(23)8-11/h3-5,8-10,23H,6-7H2,1-2H3,(H3,17,18,19,20,21,22)
InChIKeyVWHXZOYJXDQVPX-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.26
Rot. Bonds6

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

3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol (PubChem CID 122178653) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol
PubChem CID122178653
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol
SMILESCC(C)CCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1
InChIInChI=1S/C16H20N6O/c1-10(2)6-7-17-16-21-14-13(18-9-19-14)15(22-16)20-11-4-3-5-12(23)8-11/h3-5,8-10,23H,6-7H2,1-2H3,(H3,17,18,19,20,21,22)
InChIKeyVWHXZOYJXDQVPX-UHFFFAOYSA-N
XLogP3.26
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol?
The IUPAC name of 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol (CID 122178653) is 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol?
The canonical SMILES for 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol is CC(C)CCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1.
What is the InChIKey of 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol?
The InChIKey is VWHXZOYJXDQVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-10(2)6-7-17-16-21-14-13(18-9-19-14)15(22-16)20-11-4-3-5-12(23)8-11/h3-5,8-10,23H,6-7H2,1-2H3,(H3,17,18,19,20,21,22).
What are the key properties of 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol?
3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol has a molecular weight of 312.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol is sourced from PubChem (CID 122178653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).