2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol

C15H24N6O — CID 152715190

IUPAC2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(N2CCCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C15H24N6O/c1-2-11(9-22)18-15-19-13-12(16-10-17-13)14(20-15)21-7-5-3-4-6-8-21/h10-11,22H,2-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyZULJXVGIUZVBJB-UHFFFAOYSA-N
MW304.40 g/mol
LogP1.92
Rot. Bonds5

About 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol

2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol (PubChem CID 152715190) has the molecular formula C15H24N6O and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol
PubChem CID152715190
Molecular FormulaC15H24N6O
Molecular Weight304.40 g/mol
Exact Mass304.20
IUPAC Name2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(N2CCCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C15H24N6O/c1-2-11(9-22)18-15-19-13-12(16-10-17-13)14(20-15)21-7-5-3-4-6-8-21/h10-11,22H,2-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyZULJXVGIUZVBJB-UHFFFAOYSA-N
XLogP1.92
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azocan-1-yl)-N-methyl-7H-purin-2-amine
CID 114783608
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
1-[1-[2-(ethylamino)-7H-purin-6-yl]pyrrolidin-3-yl]ethanol
CID 114786006
N-ethyl-6-(3,4,5-trimethylpiperazin-1-yl)-7H-purin-2-amine
CID 114786604
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-7H-purin-2-amine
CID 114783973
6-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-7H-purin-2-amine
CID 114785656
1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one
CID 114785109
3-methyl-1-[2-(methylamino)-7H-purin-6-yl]pyrrolidin-3-ol
CID 103358836
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
N-ethyl-6-(2-methylpiperidin-1-yl)-7H-purin-2-amine
CID 114783570
2-[[4-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 173320300
(2S)-2-[[4-(cyclohexylamino)-6-[[(2R)-1-hydroxybutan-2-yl]amino]-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 23758274

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol (CID 152715190) is 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(N2CCCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol?
The InChIKey is ZULJXVGIUZVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O/c1-2-11(9-22)18-15-19-13-12(16-10-17-13)14(20-15)21-7-5-3-4-6-8-21/h10-11,22H,2-9H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol?
2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol has a molecular weight of 304.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-7H-purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 152715190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).