2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one

C23H22F3N7O — CID 129139678

IUPAC2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3CN(c4nccc(C(F)(F)F)n4)C3)c2n1
InChIInChI=1S/C23H22F3N7O/c1-13(2)15-5-3-4-6-16(15)19-28-9-17-20(31-19)33(22(34)29-17)12-14-10-32(11-14)21-27-8-7-18(30-21)23(24,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,29,34)
InChIKeyXBVAKLMIEUXVEC-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.86
Rot. Bonds5

About 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one

2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one (PubChem CID 129139678) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one
PubChem CID129139678
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3CN(c4nccc(C(F)(F)F)n4)C3)c2n1
InChIInChI=1S/C23H22F3N7O/c1-13(2)15-5-3-4-6-16(15)19-28-9-17-20(31-19)33(22(34)29-17)12-14-10-32(11-14)21-27-8-7-18(30-21)23(24,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,29,34)
InChIKeyXBVAKLMIEUXVEC-UHFFFAOYSA-N
XLogP3.86
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one (CID 129139678) is 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3CN(c4nccc(C(F)(F)F)n4)C3)c2n1.
What is the InChIKey of 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one?
The InChIKey is XBVAKLMIEUXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-13(2)15-5-3-4-6-16(15)19-28-9-17-20(31-19)33(22(34)29-17)12-14-10-32(11-14)21-27-8-7-18(30-21)23(24,25)26/h3-9,13-14H,10-12H2,1-2H3,(H,29,34).
What are the key properties of 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one?
2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one has a molecular weight of 469.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).