7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C26H24F3N7O — CID 129139472

IUPAC7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C26H24F3N7O/c1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h5-12,14-15H,13H2,1-4H3
InChIKeyNNKQYERYUHKVPI-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.78
Rot. Bonds5

About 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139472) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID129139472
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C26H24F3N7O/c1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h5-12,14-15H,13H2,1-4H3
InChIKeyNNKQYERYUHKVPI-UHFFFAOYSA-N
XLogP4.78
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139472) is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is NNKQYERYUHKVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 507.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).