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

C28H27F3N8O — CID 129139823

IUPAC9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CN(C)C4)cc3)c2n1
InChIInChI=1S/C28H27F3N8O/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(36-24)39(27(40)34-21)12-17-6-8-18(9-7-17)25-35-22(28(29,30)31)15-38(25)19-13-37(3)14-19/h4-11,15-16,19H,12-14H2,1-3H3,(H,34,40)
InChIKeyWAHHFBXMGURARX-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.72
Rot. Bonds6

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

9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139823) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129139823
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CN(C)C4)cc3)c2n1
InChIInChI=1S/C28H27F3N8O/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(36-24)39(27(40)34-21)12-17-6-8-18(9-7-17)25-35-22(28(29,30)31)15-38(25)19-13-37(3)14-19/h4-11,15-16,19H,12-14H2,1-3H3,(H,34,40)
InChIKeyWAHHFBXMGURARX-UHFFFAOYSA-N
XLogP4.72
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one with MolForge

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Related Compounds

Acalabrutinib
CID 71226662
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 146273897
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
CID 5329349
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
6-[4-(Piperidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxamide
CID 73669300
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
2-Phenyl-3-[2-((S)-1-phenyl-ethylamino)-pyrimidin-4-yl]-imidazo[1,2-a]pyrimidin-7-ylamine
CID 9953203
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129139823) is 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CN(C)C4)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is WAHHFBXMGURARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(36-24)39(27(40)34-21)12-17-6-8-18(9-7-17)25-35-22(28(29,30)31)15-38(25)19-13-37(3)14-19/h4-11,15-16,19H,12-14H2,1-3H3,(H,34,40).
What are the key properties of 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 548.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).