2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine

C13H18ClN5 — CID 113442687

IUPAC2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine
SMILESCC1CCC(Nc2nc(Cl)nc3nc[nH]c23)CC1C
InChIInChI=1S/C13H18ClN5/c1-7-3-4-9(5-8(7)2)17-12-10-11(16-6-15-10)18-13(14)19-12/h6-9H,3-5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyRQXRQJIMTXFMPT-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.24
Rot. Bonds2

About 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine

2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine (PubChem CID 113442687) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine
PubChem CID113442687
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine
SMILESCC1CCC(Nc2nc(Cl)nc3nc[nH]c23)CC1C
InChIInChI=1S/C13H18ClN5/c1-7-3-4-9(5-8(7)2)17-12-10-11(16-6-15-10)18-13(14)19-12/h6-9H,3-5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyRQXRQJIMTXFMPT-UHFFFAOYSA-N
XLogP3.24
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine (CID 113442687) is 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine is CC1CCC(Nc2nc(Cl)nc3nc[nH]c23)CC1C.
What is the InChIKey of 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine?
The InChIKey is RQXRQJIMTXFMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-7-3-4-9(5-8(7)2)17-12-10-11(16-6-15-10)18-13(14)19-12/h6-9H,3-5H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine?
2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine has a molecular weight of 279.77 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethylcyclohexyl)-7H-purin-6-amine is sourced from PubChem (CID 113442687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).