4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine

C24H30ClN5O — CID 118558979

IUPAC4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
SMILESCc1cccc(-c2nc(Cl)nc3nc(N4CCOCC4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C24H30ClN5O/c1-16-6-8-18(9-7-16)15-30-21-20(19-5-3-4-17(2)14-19)26-23(25)27-22(21)28-24(30)29-10-12-31-13-11-29/h3-5,14,16,18H,6-13,15H2,1-2H3
InChIKeyCCCIMNWJBYGJPZ-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.12
Rot. Bonds4

About 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine

4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine (PubChem CID 118558979) has the molecular formula C24H30ClN5O and a molecular weight of 439.99 g/mol. Its IUPAC name is 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
PubChem CID118558979
Molecular FormulaC24H30ClN5O
Molecular Weight439.99 g/mol
Exact Mass439.21
IUPAC Name4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine
SMILESCc1cccc(-c2nc(Cl)nc3nc(N4CCOCC4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C24H30ClN5O/c1-16-6-8-18(9-7-16)15-30-21-20(19-5-3-4-17(2)14-19)26-23(25)27-22(21)28-24(30)29-10-12-31-13-11-29/h3-5,14,16,18H,6-13,15H2,1-2H3
InChIKeyCCCIMNWJBYGJPZ-UHFFFAOYSA-N
XLogP5.12
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine?
The IUPAC name of 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine (CID 118558979) is 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine?
The canonical SMILES for 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine is Cc1cccc(-c2nc(Cl)nc3nc(N4CCOCC4)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine?
The InChIKey is CCCIMNWJBYGJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O/c1-16-6-8-18(9-7-16)15-30-21-20(19-5-3-4-17(2)14-19)26-23(25)27-22(21)28-24(30)29-10-12-31-13-11-29/h3-5,14,16,18H,6-13,15H2,1-2H3.
What are the key properties of 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine?
4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine has a molecular weight of 439.99 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)purin-8-yl]morpholine is sourced from PubChem (CID 118558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).