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

C25H20F4N8O — CID 129140020

IUPAC2-[2-(3-fluoroazetidin-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)C4)nc32)cc1
InChIInChI=1S/C25H20F4N8O/c1-35-13-19(25(27,28)29)33-21(35)15-6-4-14(5-7-15)10-37-23-18(32-24(37)38)9-31-20(34-23)17-3-2-8-30-22(17)36-11-16(26)12-36/h2-9,13,16H,10-12H2,1H3,(H,32,38)
InChIKeyFQSWOIGSNIIBNR-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.81
Rot. Bonds5

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

2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140020) has the molecular formula C25H20F4N8O and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[2-(3-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140020
Molecular FormulaC25H20F4N8O
Molecular Weight524.48 g/mol
Exact Mass524.17
IUPAC Name2-[2-(3-fluoroazetidin-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)C4)nc32)cc1
InChIInChI=1S/C25H20F4N8O/c1-35-13-19(25(27,28)29)33-21(35)15-6-4-14(5-7-15)10-37-23-18(32-24(37)38)9-31-20(34-23)17-3-2-8-30-22(17)36-11-16(26)12-36/h2-9,13,16H,10-12H2,1H3,(H,32,38)
InChIKeyFQSWOIGSNIIBNR-UHFFFAOYSA-N
XLogP3.81
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroazetidin-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-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129140020) is 2-[2-(3-fluoroazetidin-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-fluoroazetidin-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-fluoroazetidin-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)C4)nc32)cc1.
What is the InChIKey of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is FQSWOIGSNIIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N8O/c1-35-13-19(25(27,28)29)33-21(35)15-6-4-14(5-7-15)10-37-23-18(32-24(37)38)9-31-20(34-23)17-3-2-8-30-22(17)36-11-16(26)12-36/h2-9,13,16H,10-12H2,1H3,(H,32,38).
What are the key properties of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 524.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).