2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine

C12H12ClN5S — CID 113442692

IUPAC2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
SMILESCc1cc(CNc2nc(Cl)nc3nc[nH]c23)sc1C
InChIInChI=1S/C12H12ClN5S/c1-6-3-8(19-7(6)2)4-14-10-9-11(16-5-15-9)18-12(13)17-10/h3,5H,4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyDBJYTSMDTHAKLQ-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.30
Rot. Bonds3

About 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine

2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine (PubChem CID 113442692) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
PubChem CID113442692
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
SMILESCc1cc(CNc2nc(Cl)nc3nc[nH]c23)sc1C
InChIInChI=1S/C12H12ClN5S/c1-6-3-8(19-7(6)2)4-14-10-9-11(16-5-15-9)18-12(13)17-10/h3,5H,4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyDBJYTSMDTHAKLQ-UHFFFAOYSA-N
XLogP3.30
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-7H-purin-6-amine
CID 167746406
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine
CID 167815074
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-(1,3-oxazol-2-ylmethyl)-7H-purin-6-amine
CID 167800154
2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
2-chloro-N-(1,3-oxazol-5-ylmethyl)-7H-purin-6-amine
CID 167981410
3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyrazin-2-amine
CID 65245690
2-chloro-N-[[3-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]-7H-purin-6-amine
CID 167945718
N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine
CID 134481136
2-chloro-N-[[3-(difluoromethyl)-1,2-oxazol-5-yl]methyl]-7H-purin-6-amine
CID 167886145
2-chloro-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7H-purin-6-amine
CID 167765547
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 65245889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine (CID 113442692) is 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine is Cc1cc(CNc2nc(Cl)nc3nc[nH]c23)sc1C.
What is the InChIKey of 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine?
The InChIKey is DBJYTSMDTHAKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-6-3-8(19-7(6)2)4-14-10-9-11(16-5-15-9)18-12(13)17-10/h3,5H,4H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine?
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine has a molecular weight of 293.78 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 113442692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).