6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine

C17H20N6O2S — CID 166565162

IUPAC6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
SMILESCOc1ccc(NC2(CSc3nc(N)nc4nc[nH]c34)CC2)cc1OC
InChIInChI=1S/C17H20N6O2S/c1-24-11-4-3-10(7-12(11)25-2)23-17(5-6-17)8-26-15-13-14(20-9-19-13)21-16(18)22-15/h3-4,7,9,23H,5-6,8H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyTYCHXZDERKHZAC-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.69
Rot. Bonds7

About 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine

6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine (PubChem CID 166565162) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
PubChem CID166565162
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
SMILESCOc1ccc(NC2(CSc3nc(N)nc4nc[nH]c34)CC2)cc1OC
InChIInChI=1S/C17H20N6O2S/c1-24-11-4-3-10(7-12(11)25-2)23-17(5-6-17)8-26-15-13-14(20-9-19-13)21-16(18)22-15/h3-4,7,9,23H,5-6,8H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyTYCHXZDERKHZAC-UHFFFAOYSA-N
XLogP2.69
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
CID 166565155
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 167287889
(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 167287922
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
CID 167288270
6-[2-[(4-methoxy-2-pyridinyl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 166565302
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
6-N-(4-fluoro-3-methoxyphenyl)-7H-purine-2,6-diamine
CID 114841178
6-[2-[(4-methoxypyrimidin-2-yl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 167288010
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine?
The IUPAC name of 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine (CID 166565162) is 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine.
What is the SMILES notation for 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine?
The canonical SMILES for 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine is COc1ccc(NC2(CSc3nc(N)nc4nc[nH]c34)CC2)cc1OC.
What is the InChIKey of 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine?
The InChIKey is TYCHXZDERKHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-24-11-4-3-10(7-12(11)25-2)23-17(5-6-17)8-26-15-13-14(20-9-19-13)21-16(18)22-15/h3-4,7,9,23H,5-6,8H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine?
6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine has a molecular weight of 372.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine is sourced from PubChem (CID 166565162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).