2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine

C20H23ClN4 — CID 118558698

IUPAC2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine
SMILESCc1cccc(-c2nc(Cl)nc3ncn(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C20H23ClN4/c1-13-6-8-15(9-7-13)11-25-12-22-19-18(25)17(23-20(21)24-19)16-5-3-4-14(2)10-16/h3-5,10,12-13,15H,6-9,11H2,1-2H3
InChIKeyROHBCTRFIOEIFK-UHFFFAOYSA-N
MW354.89 g/mol
LogP5.28
Rot. Bonds3

About 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine

2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine (PubChem CID 118558698) has the molecular formula C20H23ClN4 and a molecular weight of 354.89 g/mol. Its IUPAC name is 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine.

Molecular Properties

Compound Name2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine
PubChem CID118558698
Molecular FormulaC20H23ClN4
Molecular Weight354.89 g/mol
Exact Mass354.16
IUPAC Name2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine
SMILESCc1cccc(-c2nc(Cl)nc3ncn(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C20H23ClN4/c1-13-6-8-15(9-7-13)11-25-12-22-19-18(25)17(23-20(21)24-19)16-5-3-4-14(2)10-16/h3-5,10,12-13,15H,6-9,11H2,1-2H3
InChIKeyROHBCTRFIOEIFK-UHFFFAOYSA-N
XLogP5.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine?
The IUPAC name of 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine (CID 118558698) is 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine.
What is the SMILES notation for 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine?
The canonical SMILES for 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine is Cc1cccc(-c2nc(Cl)nc3ncn(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine?
The InChIKey is ROHBCTRFIOEIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4/c1-13-6-8-15(9-7-13)11-25-12-22-19-18(25)17(23-20(21)24-19)16-5-3-4-14(2)10-16/h3-5,10,12-13,15H,6-9,11H2,1-2H3.
What are the key properties of 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine?
2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine has a molecular weight of 354.89 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purine is sourced from PubChem (CID 118558698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).