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

C26H22F3N7O — CID 129139775

IUPAC2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C4CC4)nc32)cc1
InChIInChI=1S/C26H22F3N7O/c1-34-14-20(26(27,28)29)32-23(34)17-7-5-15(6-8-17)13-36-24-19(35(2)25(36)37)12-31-22(33-24)18-4-3-11-30-21(18)16-9-10-16/h3-8,11-12,14,16H,9-10,13H2,1-2H3
InChIKeyHFGMWYKAEXEOMP-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.54
Rot. Bonds5

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

2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 129139775) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID129139775
Molecular FormulaC26H22F3N7O
Molecular Weight505.50 g/mol
Exact Mass505.18
IUPAC Name2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C4CC4)nc32)cc1
InChIInChI=1S/C26H22F3N7O/c1-34-14-20(26(27,28)29)32-23(34)17-7-5-15(6-8-17)13-36-24-19(35(2)25(36)37)12-31-22(33-24)18-4-3-11-30-21(18)16-9-10-16/h3-8,11-12,14,16H,9-10,13H2,1-2H3
InChIKeyHFGMWYKAEXEOMP-UHFFFAOYSA-N
XLogP4.54
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 129139775) is 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.
What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C4CC4)nc32)cc1.
What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is HFGMWYKAEXEOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O/c1-34-14-20(26(27,28)29)32-23(34)17-7-5-15(6-8-17)13-36-24-19(35(2)25(36)37)12-31-22(33-24)18-4-3-11-30-21(18)16-9-10-16/h3-8,11-12,14,16H,9-10,13H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 505.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 129139775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).