2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one

C11H10N6O — CID 174920146

IUPAC2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one
SMILESNc1nc2c(ncn2C2=CC=CC=CN2)c(=O)[nH]1
InChIInChI=1S/C11H10N6O/c12-11-15-9-8(10(18)16-11)14-6-17(9)7-4-2-1-3-5-13-7/h1-6,13H,(H3,12,15,16,18)
InChIKeyBPGITRGVRBHKCT-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.17
Rot. Bonds1

About 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one

2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one (PubChem CID 174920146) has the molecular formula C11H10N6O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one
PubChem CID174920146
Molecular FormulaC11H10N6O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one
SMILESNc1nc2c(ncn2C2=CC=CC=CN2)c(=O)[nH]1
InChIInChI=1S/C11H10N6O/c12-11-15-9-8(10(18)16-11)14-6-17(9)7-4-2-1-3-5-13-7/h1-6,13H,(H3,12,15,16,18)
InChIKeyBPGITRGVRBHKCT-UHFFFAOYSA-N
XLogP0.17
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
CID 135958418
2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
2-amino-9-(2-bromophenyl)-1H-purin-6-one
CID 135491134
2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
CID 136701926
CID 136701926
N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
CID 135482506
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one (CID 174920146) is 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one is Nc1nc2c(ncn2C2=CC=CC=CN2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one?
The InChIKey is BPGITRGVRBHKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O/c12-11-15-9-8(10(18)16-11)14-6-17(9)7-4-2-1-3-5-13-7/h1-6,13H,(H3,12,15,16,18).
What are the key properties of 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one?
2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one has a molecular weight of 242.24 g/mol, XLogP of 0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one is sourced from PubChem (CID 174920146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).