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

C25H21F3N8O — CID 129140291

IUPAC2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCC4)nc32)cc1
InChIInChI=1S/C25H21F3N8O/c1-34-14-19(25(26,27)28)32-21(34)16-7-5-15(6-8-16)13-36-23-18(31-24(36)37)12-30-20(33-23)17-4-2-9-29-22(17)35-10-3-11-35/h2,4-9,12,14H,3,10-11,13H2,1H3,(H,31,37)
InChIKeyWPIVWBLYPGFXOO-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.86
Rot. Bonds5

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

2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140291) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140291
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC Name2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCC4)nc32)cc1
InChIInChI=1S/C25H21F3N8O/c1-34-14-19(25(26,27)28)32-21(34)16-7-5-15(6-8-16)13-36-23-18(31-24(36)37)12-30-20(33-23)17-4-2-9-29-22(17)35-10-3-11-35/h2,4-9,12,14H,3,10-11,13H2,1H3,(H,31,37)
InChIKeyWPIVWBLYPGFXOO-UHFFFAOYSA-N
XLogP3.86
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129140291) is 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4N4CCC4)nc32)cc1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is WPIVWBLYPGFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-34-14-19(25(26,27)28)32-21(34)16-7-5-15(6-8-16)13-36-23-18(31-24(36)37)12-30-20(33-23)17-4-2-9-29-22(17)35-10-3-11-35/h2,4-9,12,14H,3,10-11,13H2,1H3,(H,31,37).
What are the key properties of 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 506.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).