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

C25H19F5N8O — CID 129139697

IUPAC2-[2-(3,3-difluoroazetidin-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(-c4cccnc4N4CC(F)(F)C4)nc32)cc1
InChIInChI=1S/C25H19F5N8O/c1-36-11-18(25(28,29)30)34-20(36)15-6-4-14(5-7-15)10-38-22-17(33-23(38)39)9-32-19(35-22)16-3-2-8-31-21(16)37-12-24(26,27)13-37/h2-9,11H,10,12-13H2,1H3,(H,33,39)
InChIKeyNUGVUAUKLOCVFI-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.10
Rot. Bonds5

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

2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139697) has the molecular formula C25H19F5N8O and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139697
Molecular FormulaC25H19F5N8O
Molecular Weight542.47 g/mol
Exact Mass542.16
IUPAC Name2-[2-(3,3-difluoroazetidin-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(-c4cccnc4N4CC(F)(F)C4)nc32)cc1
InChIInChI=1S/C25H19F5N8O/c1-36-11-18(25(28,29)30)34-20(36)15-6-4-14(5-7-15)10-38-22-17(33-23(38)39)9-32-19(35-22)16-3-2-8-31-21(16)37-12-24(26,27)13-37/h2-9,11H,10,12-13H2,1H3,(H,33,39)
InChIKeyNUGVUAUKLOCVFI-UHFFFAOYSA-N
XLogP4.10
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139697) is 2-[2-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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(-c4cccnc4N4CC(F)(F)C4)nc32)cc1.
What is the InChIKey of 2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is NUGVUAUKLOCVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N8O/c1-36-11-18(25(28,29)30)34-20(36)15-6-4-14(5-7-15)10-38-22-17(33-23(38)39)9-32-19(35-22)16-3-2-8-31-21(16)37-12-24(26,27)13-37/h2-9,11H,10,12-13H2,1H3,(H,33,39).
What are the key properties of 2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 542.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).