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

C24H18F5N7O2 — CID 129140016

IUPAC2-[2-(difluoromethoxy)-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(-c4cccnc4OC(F)F)nc32)cc1
InChIInChI=1S/C24H18F5N7O2/c1-34-12-17(24(27,28)29)32-19(34)14-7-5-13(6-8-14)11-36-20-16(35(2)23(36)37)10-31-18(33-20)15-4-3-9-30-21(15)38-22(25)26/h3-10,12,22H,11H2,1-2H3
InChIKeyDNGMLAXLAWXEGG-UHFFFAOYSA-N
MW531.45 g/mol
LogP4.26
Rot. Bonds6

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

2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 129140016) has the molecular formula C24H18F5N7O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID129140016
Molecular FormulaC24H18F5N7O2
Molecular Weight531.45 g/mol
Exact Mass531.14
IUPAC Name2-[2-(difluoromethoxy)-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(-c4cccnc4OC(F)F)nc32)cc1
InChIInChI=1S/C24H18F5N7O2/c1-34-12-17(24(27,28)29)32-19(34)14-7-5-13(6-8-14)11-36-20-16(35(2)23(36)37)10-31-18(33-20)15-4-3-9-30-21(15)38-22(25)26/h3-10,12,22H,11H2,1-2H3
InChIKeyDNGMLAXLAWXEGG-UHFFFAOYSA-N
XLogP4.26
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ksq-4279
CID 150782011
3-(6-Methoxypyridin-2-yl)-7-phenylimidazo[1,2-a]pyridine
CID 5329342
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CID 165135384
Imidazopyridine 10d
CID 5329343
2-Ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 10408193
3-Butan-2-yl-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330087
7-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10715484
3-(2-Methoxyphenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 10739279
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
2-((4-(2-methoxy-4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 25008958

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 129140016) is 2-[2-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 2-[2-(difluoromethoxy)-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(-c4cccnc4OC(F)F)nc32)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is DNGMLAXLAWXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N7O2/c1-34-12-17(24(27,28)29)32-19(34)14-7-5-13(6-8-14)11-36-20-16(35(2)23(36)37)10-31-18(33-20)15-4-3-9-30-21(15)38-22(25)26/h3-10,12,22H,11H2,1-2H3.
What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 531.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 129140016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).