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

C26H25F3N8O2 — CID 129139903

IUPAC2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCOCCNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O2/c1-3-39-12-11-31-21-18(5-4-10-30-21)22-32-13-19-24(35-22)37(25(38)33-19)14-16-6-8-17(9-7-16)23-34-20(15-36(23)2)26(27,28)29/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,30,31)(H,33,38)
InChIKeyRNZXHCFYDBJLOT-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.10
Rot. Bonds9

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

2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139903) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139903
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCOCCNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H25F3N8O2/c1-3-39-12-11-31-21-18(5-4-10-30-21)22-32-13-19-24(35-22)37(25(38)33-19)14-16-6-8-17(9-7-16)23-34-20(15-36(23)2)26(27,28)29/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,30,31)(H,33,38)
InChIKeyRNZXHCFYDBJLOT-UHFFFAOYSA-N
XLogP4.10
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tizaterkib
CID 129116690
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
Gsk-3494245
CID 126571915
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 146273897
Bms-066
CID 24825710
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
US9266891, III-19
CID 90161075
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
CID 16744441

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139903) is 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCOCCNc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is RNZXHCFYDBJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-3-39-12-11-31-21-18(5-4-10-30-21)22-32-13-19-24(35-22)37(25(38)33-19)14-16-6-8-17(9-7-16)23-34-20(15-36(23)2)26(27,28)29/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,30,31)(H,33,38).
What are the key properties of 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 538.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethylamino)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).