(3S)-3-(7H-purin-6-ylamino)azepan-2-one

C11H14N6O — CID 95288271

IUPAC(3S)-3-(7H-purin-6-ylamino)azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C11H14N6O/c18-11-7(3-1-2-4-12-11)17-10-8-9(14-5-13-8)15-6-16-10/h5-7H,1-4H2,(H,12,18)(H2,13,14,15,16,17)/t7-/m0/s1
InChIKeyQYJOPDUTTHQEEW-ZETCQYMHSA-N
MW246.27 g/mol
LogP0.43
Rot. Bonds2

About (3S)-3-(7H-purin-6-ylamino)azepan-2-one

(3S)-3-(7H-purin-6-ylamino)azepan-2-one (PubChem CID 95288271) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is (3S)-3-(7H-purin-6-ylamino)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(7H-purin-6-ylamino)azepan-2-one
PubChem CID95288271
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name(3S)-3-(7H-purin-6-ylamino)azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C11H14N6O/c18-11-7(3-1-2-4-12-11)17-10-8-9(14-5-13-8)15-6-16-10/h5-7H,1-4H2,(H,12,18)(H2,13,14,15,16,17)/t7-/m0/s1
InChIKeyQYJOPDUTTHQEEW-ZETCQYMHSA-N
XLogP0.43
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-azepan-3-yl]-7H-purin-6-amine
CID 167844435
2-(7H-purin-6-ylamino)cyclohexane-1-thiol
CID 518195
N-piperidin-4-yl-7H-purin-6-amine
CID 24689570
N-[(3S)-pyrrolidin-3-yl]-7H-purin-6-amine
CID 140997133
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine
CID 133446462
(3R)-3-[(3,6-dimethylpyrazin-2-yl)amino]azepan-2-one
CID 26458748
3-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]piperidin-2-one
CID 80817246
N-(8-azabicyclo[3.2.1]octan-3-yl)-7H-purin-6-amine
CID 61233310
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
N-(2-cyclopropyloxolan-3-yl)-7H-purin-6-amine
CID 103863975

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7H-purin-6-ylamino)azepan-2-one?
The IUPAC name of (3S)-3-(7H-purin-6-ylamino)azepan-2-one (CID 95288271) is (3S)-3-(7H-purin-6-ylamino)azepan-2-one.
What is the SMILES notation for (3S)-3-(7H-purin-6-ylamino)azepan-2-one?
The canonical SMILES for (3S)-3-(7H-purin-6-ylamino)azepan-2-one is O=C1NCCCC[C@@H]1Nc1ncnc2nc[nH]c12.
What is the InChIKey of (3S)-3-(7H-purin-6-ylamino)azepan-2-one?
The InChIKey is QYJOPDUTTHQEEW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N6O/c18-11-7(3-1-2-4-12-11)17-10-8-9(14-5-13-8)15-6-16-10/h5-7H,1-4H2,(H,12,18)(H2,13,14,15,16,17)/t7-/m0/s1.
What are the key properties of (3S)-3-(7H-purin-6-ylamino)azepan-2-one?
(3S)-3-(7H-purin-6-ylamino)azepan-2-one has a molecular weight of 246.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7H-purin-6-ylamino)azepan-2-one is sourced from PubChem (CID 95288271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).