9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine

C27H28ClN7 — CID 165135049

IUPAC9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1C(C)c1ccc(-c2nc(Cl)cn2C)cc1
InChIInChI=1S/C27H28ClN7/c1-16(2)20-8-6-7-9-21(20)24-30-14-22-26(32-24)35(27(29)34(22)5)17(3)18-10-12-19(13-11-18)25-31-23(28)15-33(25)4/h6-17,29H,1-5H3/b29-27+
InChIKeyOVXUPFDOHPTVSM-ORIPQNMZSA-N
MW486.02 g/mol
LogP5.70
Rot. Bonds5

About 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine

9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine (PubChem CID 165135049) has the molecular formula C27H28ClN7 and a molecular weight of 486.02 g/mol. Its IUPAC name is 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine.

Molecular Properties

Compound Name9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
PubChem CID165135049
Molecular FormulaC27H28ClN7
Molecular Weight486.02 g/mol
Exact Mass485.21
IUPAC Name9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1C(C)c1ccc(-c2nc(Cl)cn2C)cc1
InChIInChI=1S/C27H28ClN7/c1-16(2)20-8-6-7-9-21(20)24-30-14-22-26(32-24)35(27(29)34(22)5)17(3)18-10-12-19(13-11-18)25-31-23(28)15-33(25)4/h6-17,29H,1-5H3/b29-27+
InChIKeyOVXUPFDOHPTVSM-ORIPQNMZSA-N
XLogP5.70
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
The IUPAC name of 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine (CID 165135049) is 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine.
What is the SMILES notation for 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
The canonical SMILES for 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1C(C)c1ccc(-c2nc(Cl)cn2C)cc1.
What is the InChIKey of 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
The InChIKey is OVXUPFDOHPTVSM-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H28ClN7/c1-16(2)20-8-6-7-9-21(20)24-30-14-22-26(32-24)35(27(29)34(22)5)17(3)18-10-12-19(13-11-18)25-31-23(28)15-33(25)4/h6-17,29H,1-5H3/b29-27+.
What are the key properties of 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine has a molecular weight of 486.02 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]ethyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine is sourced from PubChem (CID 165135049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).