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

C28H24F6N8O — CID 129140066

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1
InChIInChI=1S/C28H24F6N8O/c1-40-15-21(28(32,33)34)38-23(40)17-6-4-16(5-7-17)14-42-25-20(37-26(42)43)13-36-22(39-25)19-3-2-10-35-24(19)41-11-8-18(9-12-41)27(29,30)31/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,37,43)
InChIKeyYFVPIKXHJYKROG-UHFFFAOYSA-N
MW602.54 g/mol
LogP5.43
Rot. Bonds5

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

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140066) has the molecular formula C28H24F6N8O and a molecular weight of 602.54 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one
PubChem CID129140066
Molecular FormulaC28H24F6N8O
Molecular Weight602.54 g/mol
Exact Mass602.20
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1
InChIInChI=1S/C28H24F6N8O/c1-40-15-21(28(32,33)34)38-23(40)17-6-4-16(5-7-17)14-42-25-20(37-26(42)43)13-36-22(39-25)19-3-2-10-35-24(19)41-11-8-18(9-12-41)27(29,30)31/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,37,43)
InChIKeyYFVPIKXHJYKROG-UHFFFAOYSA-N
XLogP5.43
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
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9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
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Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
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2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
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US10703755, Example 109
CID 132077032
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one (CID 129140066) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one?
The InChIKey is YFVPIKXHJYKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N8O/c1-40-15-21(28(32,33)34)38-23(40)17-6-4-16(5-7-17)14-42-25-20(37-26(42)43)13-36-22(39-25)19-3-2-10-35-24(19)41-11-8-18(9-12-41)27(29,30)31/h2-7,10,13,15,18H,8-9,11-12,14H2,1H3,(H,37,43).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one has a molecular weight of 602.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).