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

C26H23F3N8O2 — CID 129139913

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1
InChIInChI=1S/C26H23F3N8O2/c1-35-15-20(26(27,28)29)33-22(35)17-6-4-16(5-7-17)14-37-24-19(32-25(37)38)13-31-21(34-24)18-3-2-8-30-23(18)36-9-11-39-12-10-36/h2-8,13,15H,9-12,14H2,1H3,(H,32,38)
InChIKeyCTJYCFRUKQMLFA-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.49
Rot. Bonds5

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

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139913) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129139913
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1
InChIInChI=1S/C26H23F3N8O2/c1-35-15-20(26(27,28)29)33-22(35)17-6-4-16(5-7-17)14-37-24-19(32-25(37)38)13-31-21(34-24)18-3-2-8-30-23(18)36-9-11-39-12-10-36/h2-8,13,15H,9-12,14H2,1H3,(H,32,38)
InChIKeyCTJYCFRUKQMLFA-UHFFFAOYSA-N
XLogP3.49
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129140291
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-7H-purin-8-one
CID 129140163
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-7H-purin-8-one
CID 129139820
2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139945
2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139692
2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139903
N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide
CID 135334101
2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
CID 170931805
7-methyl-2-(2-methyl-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139846
9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-[2-(2-hydroxypropan-2-yl)phenyl]-7H-purin-8-one
CID 129155291
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139597
9-[(1R)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
CID 129140260

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one (CID 129139913) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-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-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is CTJYCFRUKQMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-35-15-20(26(27,28)29)33-22(35)17-6-4-16(5-7-17)14-37-24-19(32-25(37)38)13-31-21(34-24)18-3-2-8-30-23(18)36-9-11-39-12-10-36/h2-8,13,15H,9-12,14H2,1H3,(H,32,38).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 536.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-morpholin-4-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).