3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine

C11H17ClN6 — CID 104697610

IUPAC3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H17ClN6/c1-7(4-5-18(2)3)15-10-8-9(14-6-13-8)16-11(12)17-10/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyVRSJXCROEBVYOW-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.76
Rot. Bonds5

About 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine

3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 104697610) has the molecular formula C11H17ClN6 and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID104697610
Molecular FormulaC11H17ClN6
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H17ClN6/c1-7(4-5-18(2)3)15-10-8-9(14-6-13-8)16-11(12)17-10/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyVRSJXCROEBVYOW-UHFFFAOYSA-N
XLogP1.76
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 104697639
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol
CID 104697768
2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697583
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597
3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol
CID 114152161
(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
CID 97266253
3-N-(3,6-dichloro-1,2,4-triazin-5-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 81038165
2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
CID 104786985
2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purin-6-amine
CID 104697586
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine (CID 104697610) is 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine is CC(CCN(C)C)Nc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is VRSJXCROEBVYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6/c1-7(4-5-18(2)3)15-10-8-9(14-6-13-8)16-11(12)17-10/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 268.75 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 104697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).