2-chloro-N-(5-methylhexyl)-7H-purin-6-amine

C12H18ClN5 — CID 113442702

IUPAC2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
SMILESCC(C)CCCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H18ClN5/c1-8(2)5-3-4-6-14-10-9-11(16-7-15-9)18-12(13)17-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyPXUWKYHPUGRQSU-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.24
Rot. Bonds6

About 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine

2-chloro-N-(5-methylhexyl)-7H-purin-6-amine (PubChem CID 113442702) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
PubChem CID113442702
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
SMILESCC(C)CCCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H18ClN5/c1-8(2)5-3-4-6-14-10-9-11(16-7-15-9)18-12(13)17-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyPXUWKYHPUGRQSU-UHFFFAOYSA-N
XLogP3.24
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
CID 113481188
3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697631
4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
CID 106248433
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509
2-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 104697639
5-[(2-amino-7H-purin-6-yl)amino]pentan-2-ol
CID 107269141
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 104697610
3-[(2-chloro-7H-purin-6-yl)amino]-N-propylpropanamide
CID 113442663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine (CID 113442702) is 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine is CC(C)CCCCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine?
The InChIKey is PXUWKYHPUGRQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-8(2)5-3-4-6-14-10-9-11(16-7-15-9)18-12(13)17-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine?
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine has a molecular weight of 267.76 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methylhexyl)-7H-purin-6-amine is sourced from PubChem (CID 113442702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).