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

C27H25F3N8O2 — CID 129140315

IUPAC7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1
InChIInChI=1S/C27H25F3N8O2/c1-35-16-21(27(28,29)30)33-23(35)18-7-5-17(6-8-18)15-38-25-20(36(2)26(38)39)14-32-22(34-25)19-4-3-9-31-24(19)37-10-12-40-13-11-37/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyXUWOGKVHRRBCRI-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.50
Rot. Bonds5

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

7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one (PubChem CID 129140315) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one
PubChem CID129140315
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1
InChIInChI=1S/C27H25F3N8O2/c1-35-16-21(27(28,29)30)33-23(35)18-7-5-17(6-8-18)15-38-25-20(36(2)26(38)39)14-32-22(34-25)19-4-3-9-31-24(19)37-10-12-40-13-11-37/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyXUWOGKVHRRBCRI-UHFFFAOYSA-N
XLogP3.50
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one (CID 129140315) is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1.
What is the InChIKey of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one?
The InChIKey is XUWOGKVHRRBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-35-16-21(27(28,29)30)33-23(35)18-7-5-17(6-8-18)15-38-25-20(36(2)26(38)39)14-32-22(34-25)19-4-3-9-31-24(19)37-10-12-40-13-11-37/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one?
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one has a molecular weight of 550.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129140315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).