8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide

C28H27F3N8O — CID 165135183

IUPAC8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide
SMILES[H]/N=c1\n(C)c2c(C(N)=O)nc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H27F3N8O/c1-15(2)18-7-5-6-8-19(18)24-35-21(23(32)40)22-26(36-24)39(27(33)38(22)4)13-16-9-11-17(12-10-16)25-34-20(14-37(25)3)28(29,30)31/h5-12,14-15,33H,13H2,1-4H3,(H2,32,40)/b33-27+
InChIKeyOFPSCLIRFZUEMQ-MUGXBBEHSA-N
MW548.57 g/mol
LogP4.61
Rot. Bonds6

About 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide

8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide (PubChem CID 165135183) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide.

Molecular Properties

Compound Name8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide
PubChem CID165135183
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide
SMILES[H]/N=c1\n(C)c2c(C(N)=O)nc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H27F3N8O/c1-15(2)18-7-5-6-8-19(18)24-35-21(23(32)40)22-26(36-24)39(27(33)38(22)4)13-16-9-11-17(12-10-16)25-34-20(14-37(25)3)28(29,30)31/h5-12,14-15,33H,13H2,1-4H3,(H2,32,40)/b33-27+
InChIKeyOFPSCLIRFZUEMQ-MUGXBBEHSA-N
XLogP4.61
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide?
The IUPAC name of 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide (CID 165135183) is 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide.
What is the SMILES notation for 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide?
The canonical SMILES for 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide is [H]/N=c1\n(C)c2c(C(N)=O)nc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide?
The InChIKey is OFPSCLIRFZUEMQ-MUGXBBEHSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-15(2)18-7-5-6-8-19(18)24-35-21(23(32)40)22-26(36-24)39(27(33)38(22)4)13-16-9-11-17(12-10-16)25-34-20(14-37(25)3)28(29,30)31/h5-12,14-15,33H,13H2,1-4H3,(H2,32,40)/b33-27+.
What are the key properties of 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide?
8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purine-6-carboxamide is sourced from PubChem (CID 165135183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).