2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine

C12H14N6S — CID 114785152

IUPAC2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine
SMILESCCNc1nc(NCc2ccsc2)c2[nH]cnc2n1
InChIInChI=1S/C12H14N6S/c1-2-13-12-17-10(9-11(18-12)16-7-15-9)14-5-8-3-4-19-6-8/h3-4,6-7H,2,5H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyQFUJEUJYRNZIRX-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.46
Rot. Bonds5

About 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine

2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine (PubChem CID 114785152) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine
PubChem CID114785152
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine
SMILESCCNc1nc(NCc2ccsc2)c2[nH]cnc2n1
InChIInChI=1S/C12H14N6S/c1-2-13-12-17-10(9-11(18-12)16-7-15-9)14-5-8-3-4-19-6-8/h3-4,6-7H,2,5H2,1H3,(H3,13,14,15,16,17,18)
InChIKeyQFUJEUJYRNZIRX-UHFFFAOYSA-N
XLogP2.46
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
6-N-[(4-chlorophenyl)methyl]-2-N-ethyl-7H-purine-2,6-diamine
CID 114783629
2-N-ethyl-6-N-[(2-methylpyrimidin-4-yl)methyl]-7H-purine-2,6-diamine
CID 114784815
2-N-ethyl-6-N-[(2-methylpyrazol-3-yl)methyl]-7H-purine-2,6-diamine
CID 114785175
2-N-ethyl-6-N-(2-methylsulfonylethyl)-7H-purine-2,6-diamine
CID 114784046
2-N-ethyl-6-N-(4-ethylphenyl)-7H-purine-2,6-diamine
CID 114783510
2-N-ethyl-6-N-[(5-methylpyrazin-2-yl)methyl]-7H-purine-2,6-diamine
CID 114785046
2-N-ethyl-6-N-[(3-methyl-4-pyridinyl)methyl]-7H-purine-2,6-diamine
CID 114786623
2-N-ethyl-6-N-(2-ethylbutyl)-7H-purine-2,6-diamine
CID 114786528
2-N-ethyl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 114783696
2-N-ethyl-6-N-[2-(1,3-thiazol-2-yl)ethyl]-7H-purine-2,6-diamine
CID 114785147
2-N-ethyl-6-N-(4-methylphenyl)-7H-purine-2,6-diamine
CID 114783532

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine (CID 114785152) is 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine is CCNc1nc(NCc2ccsc2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine?
The InChIKey is QFUJEUJYRNZIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S/c1-2-13-12-17-10(9-11(18-12)16-7-15-9)14-5-8-3-4-19-6-8/h3-4,6-7H,2,5H2,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine?
2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine has a molecular weight of 274.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-N-(thiophen-3-ylmethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 114785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).