6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile

C27H30ClN5O — CID 118558581

IUPAC6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
SMILESC=C(c1nc2nc(C#N)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C27H30ClN5O/c1-17-6-8-19(9-7-17)16-33-25-24(21-4-3-5-22(28)14-21)30-23(15-29)31-26(25)32-27(33)18(2)20-10-12-34-13-11-20/h3-5,14,17,19-20H,2,6-13,16H2,1H3
InChIKeyUDTNSNJPZGRZSM-UHFFFAOYSA-N
MW476.02 g/mol
LogP6.28
Rot. Bonds5

About 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile

6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile (PubChem CID 118558581) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
PubChem CID118558581
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
SMILESC=C(c1nc2nc(C#N)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C27H30ClN5O/c1-17-6-8-19(9-7-17)16-33-25-24(21-4-3-5-22(28)14-21)30-23(15-29)31-26(25)32-27(33)18(2)20-10-12-34-13-11-20/h3-5,14,17,19-20H,2,6-13,16H2,1H3
InChIKeyUDTNSNJPZGRZSM-UHFFFAOYSA-N
XLogP6.28
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile?
The IUPAC name of 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile (CID 118558581) is 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile.
What is the SMILES notation for 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile?
The canonical SMILES for 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile is C=C(c1nc2nc(C#N)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1)C1CCOCC1.
What is the InChIKey of 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile?
The InChIKey is UDTNSNJPZGRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-17-6-8-19(9-7-17)16-33-25-24(21-4-3-5-22(28)14-21)30-23(15-29)31-26(25)32-27(33)18(2)20-10-12-34-13-11-20/h3-5,14,17,19-20H,2,6-13,16H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile?
6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile has a molecular weight of 476.02 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile is sourced from PubChem (CID 118558581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).