6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine

C12H13ClN6S — CID 114784241

IUPAC6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(NC(C)c2ccc(Cl)s2)c2[nH]cnc2n1
InChIInChI=1S/C12H13ClN6S/c1-6(7-3-4-8(13)20-7)17-11-9-10(16-5-15-9)18-12(14-2)19-11/h3-6H,1-2H3,(H3,14,15,16,17,18,19)
InChIKeyTUGIBWMXUXWQHE-UHFFFAOYSA-N
MW308.80 g/mol
LogP3.28
Rot. Bonds4

About 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine

6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine (PubChem CID 114784241) has the molecular formula C12H13ClN6S and a molecular weight of 308.80 g/mol. Its IUPAC name is 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
PubChem CID114784241
Molecular FormulaC12H13ClN6S
Molecular Weight308.80 g/mol
Exact Mass308.06
IUPAC Name6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(NC(C)c2ccc(Cl)s2)c2[nH]cnc2n1
InChIInChI=1S/C12H13ClN6S/c1-6(7-3-4-8(13)20-7)17-11-9-10(16-5-15-9)18-12(14-2)19-11/h3-6H,1-2H3,(H3,14,15,16,17,18,19)
InChIKeyTUGIBWMXUXWQHE-UHFFFAOYSA-N
XLogP3.28
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purin-6-amine
CID 104697586
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623268
2-N-methyl-6-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-7H-purine-2,6-diamine
CID 114786061
2-N-methyl-6-N-(1-thiophen-3-ylethyl)-7H-purine-2,6-diamine
CID 114785052
3-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]butanamide
CID 106347511
2-N-methyl-6-N-(1-piperidin-1-ylpropan-2-yl)-7H-purine-2,6-diamine
CID 114784296
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80803114
4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136974800
2-N-ethyl-6-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-7H-purine-2,6-diamine
CID 114786059
2-[[2-(methylamino)-7H-purin-6-yl]amino]-2-phenylethanol
CID 114785129
N-methyl-6-propan-2-ylsulfanyl-7H-purin-2-amine
CID 114788291
2-methyl-3-[[2-(methylamino)-7H-purin-6-yl]amino]propan-1-ol
CID 114785428

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine (CID 114784241) is 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine is CNc1nc(NC(C)c2ccc(Cl)s2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
The InChIKey is TUGIBWMXUXWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6S/c1-6(7-3-4-8(13)20-7)17-11-9-10(16-5-15-9)18-12(14-2)19-11/h3-6H,1-2H3,(H3,14,15,16,17,18,19).
What are the key properties of 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine has a molecular weight of 308.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 114784241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).