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

C27H26F3N7O — CID 129139499

IUPAC6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCNc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H26F3N7O/c1-15(2)18-7-5-6-8-19(18)22-34-23(31-3)21-25(35-22)37(26(38)33-21)13-16-9-11-17(12-10-16)24-32-20(14-36(24)4)27(28,29)30/h5-12,14-15H,13H2,1-4H3,(H,33,38)(H,31,34,35)
InChIKeyVPGFRMSAVWJRTB-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.42
Rot. Bonds6

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

6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139499) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139499
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCNc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H26F3N7O/c1-15(2)18-7-5-6-8-19(18)22-34-23(31-3)21-25(35-22)37(26(38)33-21)13-16-9-11-17(12-10-16)24-32-20(14-36(24)4)27(28,29)30/h5-12,14-15H,13H2,1-4H3,(H,33,38)(H,31,34,35)
InChIKeyVPGFRMSAVWJRTB-UHFFFAOYSA-N
XLogP5.42
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139499) is 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CNc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is VPGFRMSAVWJRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-15(2)18-7-5-6-8-19(18)22-34-23(31-3)21-25(35-22)37(26(38)33-21)13-16-9-11-17(12-10-16)24-32-20(14-36(24)4)27(28,29)30/h5-12,14-15H,13H2,1-4H3,(H,33,38)(H,31,34,35).
What are the key properties of 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 521.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).