6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine

C30H30F3N7 — CID 165135368

IUPAC6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine
SMILES[H]/N=c1\n(C)c2c(C3CC3)nc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C30H30F3N7/c1-17(2)21-7-5-6-8-22(21)26-36-24(19-13-14-19)25-28(37-26)40(29(34)39(25)4)15-18-9-11-20(12-10-18)27-35-23(16-38(27)3)30(31,32)33/h5-12,16-17,19,34H,13-15H2,1-4H3/b34-29+
InChIKeyYZDSMELLCMQZMA-RIHQVDFKSA-N
MW545.61 g/mol
LogP6.38
Rot. Bonds6

About 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine

6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine (PubChem CID 165135368) has the molecular formula C30H30F3N7 and a molecular weight of 545.61 g/mol. Its IUPAC name is 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine.

Molecular Properties

Compound Name6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine
PubChem CID165135368
Molecular FormulaC30H30F3N7
Molecular Weight545.61 g/mol
Exact Mass545.25
IUPAC Name6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine
SMILES[H]/N=c1\n(C)c2c(C3CC3)nc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C30H30F3N7/c1-17(2)21-7-5-6-8-22(21)26-36-24(19-13-14-19)25-28(37-26)40(29(34)39(25)4)15-18-9-11-20(12-10-18)27-35-23(16-38(27)3)30(31,32)33/h5-12,16-17,19,34H,13-15H2,1-4H3/b34-29+
InChIKeyYZDSMELLCMQZMA-RIHQVDFKSA-N
XLogP6.38
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine?
The IUPAC name of 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine (CID 165135368) is 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine.
What is the SMILES notation for 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine?
The canonical SMILES for 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine is [H]/N=c1\n(C)c2c(C3CC3)nc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine?
The InChIKey is YZDSMELLCMQZMA-RIHQVDFKSA-N. The full InChI is InChI=1S/C30H30F3N7/c1-17(2)21-7-5-6-8-22(21)26-36-24(19-13-14-19)25-28(37-26)40(29(34)39(25)4)15-18-9-11-20(12-10-18)27-35-23(16-38(27)3)30(31,32)33/h5-12,16-17,19,34H,13-15H2,1-4H3/b34-29+.
What are the key properties of 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine?
6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine has a molecular weight of 545.61 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-imine is sourced from PubChem (CID 165135368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).