N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine

C15H15N5S — CID 63807718

IUPACN-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESc1ccc(Sc2ncnc3nc[nH]c23)c(CNC2CC2)c1
InChIInChI=1S/C15H15N5S/c1-2-4-12(10(3-1)7-16-11-5-6-11)21-15-13-14(18-8-17-13)19-9-20-15/h1-4,8-9,11,16H,5-7H2,(H,17,18,19,20)
InChIKeyKZJLWHWGNADNDZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.76
Rot. Bonds5

About N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 63807718) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID63807718
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC NameN-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESc1ccc(Sc2ncnc3nc[nH]c23)c(CNC2CC2)c1
InChIInChI=1S/C15H15N5S/c1-2-4-12(10(3-1)7-16-11-5-6-11)21-15-13-14(18-8-17-13)19-9-20-15/h1-4,8-9,11,16H,5-7H2,(H,17,18,19,20)
InChIKeyKZJLWHWGNADNDZ-UHFFFAOYSA-N
XLogP2.76
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-imidazo[4,5-b]pyridin-7-ylmethyl)cyclohexanamine
CID 112582757
N-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63806637
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63807198
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
6-[(6-chloro-2-pyridinyl)sulfanyl]-7H-purine
CID 63588245
N-methyl-3-(7H-purin-6-ylsulfanylmethyl)pyridin-2-amine
CID 62469468
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
1-cyclohexyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 104755514
N-methyl-1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 64633270
3-(7H-purin-6-ylsulfanyl)quinoxalin-2-amine
CID 102988888
N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63805325
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 63807718) is N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine is c1ccc(Sc2ncnc3nc[nH]c23)c(CNC2CC2)c1.
What is the InChIKey of N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is KZJLWHWGNADNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-2-4-12(10(3-1)7-16-11-5-6-11)21-15-13-14(18-8-17-13)19-9-20-15/h1-4,8-9,11,16H,5-7H2,(H,17,18,19,20).
What are the key properties of N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 297.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7H-purin-6-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63807718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).