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

C26H20F6N8O — CID 129139805

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CC(C(F)(F)F)C4)nc32)cc1
InChIInChI=1S/C26H20F6N8O/c1-38-13-19(26(30,31)32)36-21(38)15-6-4-14(5-7-15)10-40-23-18(35-24(40)41)9-34-20(37-23)17-3-2-8-33-22(17)39-11-16(12-39)25(27,28)29/h2-9,13,16H,10-12H2,1H3,(H,35,41)
InChIKeyGDUAZPHIMVCSIW-UHFFFAOYSA-N
MW574.49 g/mol
LogP4.65
Rot. Bonds5

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

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one (PubChem CID 129139805) has the molecular formula C26H20F6N8O and a molecular weight of 574.49 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one
PubChem CID129139805
Molecular FormulaC26H20F6N8O
Molecular Weight574.49 g/mol
Exact Mass574.17
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CC(C(F)(F)F)C4)nc32)cc1
InChIInChI=1S/C26H20F6N8O/c1-38-13-19(26(30,31)32)36-21(38)15-6-4-14(5-7-15)10-40-23-18(35-24(40)41)9-34-20(37-23)17-3-2-8-33-22(17)39-11-16(12-39)25(27,28)29/h2-9,13,16H,10-12H2,1H3,(H,35,41)
InChIKeyGDUAZPHIMVCSIW-UHFFFAOYSA-N
XLogP4.65
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one (CID 129139805) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CC(C(F)(F)F)C4)nc32)cc1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one?
The InChIKey is GDUAZPHIMVCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N8O/c1-38-13-19(26(30,31)32)36-21(38)15-6-4-14(5-7-15)10-40-23-18(35-24(40)41)9-34-20(37-23)17-3-2-8-33-22(17)39-11-16(12-39)25(27,28)29/h2-9,13,16H,10-12H2,1H3,(H,35,41).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one has a molecular weight of 574.49 g/mol, XLogP of 4.65, 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-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129139805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).