6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

C28H28ClFN6O — CID 118558852

IUPAC6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCOC(C)(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H28ClFN6O/c1-17-8-10-18(11-9-17)16-36-25-24(19-12-20(29)15-32-14-19)33-23(13-31)34-26(25)35-27(36)28(2,37-3)21-6-4-5-7-22(21)30/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3
InChIKeySEAHJDHTDIZEDX-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.29
Rot. Bonds6

About 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558852) has the molecular formula C28H28ClFN6O and a molecular weight of 519.02 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
PubChem CID118558852
Molecular FormulaC28H28ClFN6O
Molecular Weight519.02 g/mol
Exact Mass518.20
IUPAC Name6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESCOC(C)(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H28ClFN6O/c1-17-8-10-18(11-9-17)16-36-25-24(19-12-20(29)15-32-14-19)33-23(13-31)34-26(25)35-27(36)28(2,37-3)21-6-4-5-7-22(21)30/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3
InChIKeySEAHJDHTDIZEDX-UHFFFAOYSA-N
XLogP6.29
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558852) is 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is COC(C)(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The InChIKey is SEAHJDHTDIZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O/c1-17-8-10-18(11-9-17)16-36-25-24(19-12-20(29)15-32-14-19)33-23(13-31)34-26(25)35-27(36)28(2,37-3)21-6-4-5-7-22(21)30/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3.
What are the key properties of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 519.02 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).