N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine

C13H13N5S — CID 39840813

IUPACN-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
SMILESCSc1cccc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H13N5S/c1-19-10-4-2-3-9(5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)
InChIKeyZSFBNGUOXRITJW-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.69
Rot. Bonds4

About N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine

N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine (PubChem CID 39840813) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
PubChem CID39840813
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC NameN-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
SMILESCSc1cccc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H13N5S/c1-19-10-4-2-3-9(5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)
InChIKeyZSFBNGUOXRITJW-UHFFFAOYSA-N
XLogP2.69
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-7H-purin-6-amine
CID 58205175
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
N-[(6-methyl-3-pyridinyl)methyl]-7H-purin-6-amine
CID 60965843
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N-benzyl-7H-purin-6-amine;7H-purine
CID 70256184
N-[3-[(7H-purin-6-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 47061485
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-7H-purin-6-amine
CID 133472021
N-[[4-(difluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 133474798
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
CID 10223442

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine (CID 39840813) is N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine is CSc1cccc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine?
The InChIKey is ZSFBNGUOXRITJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-19-10-4-2-3-9(5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine?
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine has a molecular weight of 271.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 39840813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).