6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine

C12H14N8OS — CID 167288010

IUPAC6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
SMILESCOc1ccnc(NCCSc2nc(N)nc3nc[nH]c23)n1
InChIInChI=1S/C12H14N8OS/c1-21-7-2-3-14-12(18-7)15-4-5-22-10-8-9(17-6-16-8)19-11(13)20-10/h2-3,6H,4-5H2,1H3,(H,14,15,18)(H3,13,16,17,19,20)
InChIKeyPVGGZPMIJUVSHX-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.94
Rot. Bonds6

About 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine

6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine (PubChem CID 167288010) has the molecular formula C12H14N8OS and a molecular weight of 318.37 g/mol. Its IUPAC name is 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
PubChem CID167288010
Molecular FormulaC12H14N8OS
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
SMILESCOc1ccnc(NCCSc2nc(N)nc3nc[nH]c23)n1
InChIInChI=1S/C12H14N8OS/c1-21-7-2-3-14-12(18-7)15-4-5-22-10-8-9(17-6-16-8)19-11(13)20-10/h2-3,6H,4-5H2,1H3,(H,14,15,18)(H3,13,16,17,19,20)
InChIKeyPVGGZPMIJUVSHX-UHFFFAOYSA-N
XLogP0.94
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-[(4-methoxy-2-pyridinyl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 166565302
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
CID 166565085
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 167288355
6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
CID 167288270
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-amine
CID 167288012
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
CID 166565225
6-(2-methoxy-4-pyridinyl)-7H-purin-2-amine
CID 114052406
4-methoxy-N-(4-methylsulfanylbutyl)pyrimidin-2-amine
CID 115637365
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
CID 166565162
N-ethyl-6-(2-methoxyethylsulfanyl)-7H-purin-2-amine
CID 114788267

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine?
The IUPAC name of 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine (CID 167288010) is 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine.
What is the SMILES notation for 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine?
The canonical SMILES for 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine is COc1ccnc(NCCSc2nc(N)nc3nc[nH]c23)n1.
What is the InChIKey of 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine?
The InChIKey is PVGGZPMIJUVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8OS/c1-21-7-2-3-14-12(18-7)15-4-5-22-10-8-9(17-6-16-8)19-11(13)20-10/h2-3,6H,4-5H2,1H3,(H,14,15,18)(H3,13,16,17,19,20).
What are the key properties of 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine?
6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine has a molecular weight of 318.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine is sourced from PubChem (CID 167288010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).