3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide

C52H50F6N16O8 — CID 157245844

IUPAC3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide
SMILESCOCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.COCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.COCCC(=O)O
InChIInChI=1S/C28H25F3N8O3.C20H17F3N8O2.C4H8O3/c1-41-13-11-23(40)36-22-14-18(10-12-32-22)34-26-24-27(39(16-33-24)15-17-6-8-19(42-2)9-7-17)38-25(37-26)20-4-3-5-21(35-20)28(29,30)31;1-33-8-6-15(32)29-14-9-11(5-7-24-14)27-19-16-18(26-10-25-16)30-17(31-19)12-3-2-4-13(28-12)20(21,22)23;1-7-3-2-4(5)6/h3-10,12,14,16H,11,13,15H2,1-2H3,(H2,32,34,36,37,38,40);2-5,7,9-10H,6,8H2,1H3,(H3,24,25,26,27,29,30,31,32);2-3H2,1H3,(H,5,6)
InChIKeyAVTGESFFNVGJQF-UHFFFAOYSA-N
MW1141.06 g/mol
LogP8.73
Rot. Bonds20

About 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide

3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide (PubChem CID 157245844) has the molecular formula C52H50F6N16O8 and a molecular weight of 1141.06 g/mol. Its IUPAC name is 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide
PubChem CID157245844
Molecular FormulaC52H50F6N16O8
Molecular Weight1141.06 g/mol
Exact Mass1140.39
IUPAC Name3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide
SMILESCOCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.COCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.COCCC(=O)O
InChIInChI=1S/C28H25F3N8O3.C20H17F3N8O2.C4H8O3/c1-41-13-11-23(40)36-22-14-18(10-12-32-22)34-26-24-27(39(16-33-24)15-17-6-8-19(42-2)9-7-17)38-25(37-26)20-4-3-5-21(35-20)28(29,30)31;1-33-8-6-15(32)29-14-9-11(5-7-24-14)27-19-16-18(26-10-25-16)30-17(31-19)12-3-2-4-13(28-12)20(21,22)23;1-7-3-2-4(5)6/h3-10,12,14,16H,11,13,15H2,1-2H3,(H2,32,34,36,37,38,40);2-5,7,9-10H,6,8H2,1H3,(H3,24,25,26,27,29,30,31,32);2-3H2,1H3,(H,5,6)
InChIKeyAVTGESFFNVGJQF-UHFFFAOYSA-N
XLogP8.73
TPSA306.10 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.06
LogP ≤ 58.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide with MolForge

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Related Compounds

4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 44535903
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylpteridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 88026636
3-Phenyl-2-[2,2,2-trifluoro-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 90200264
3-[[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164255
3-[[6-[4-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164287
3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164318
3-[3-[[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164320
N-(1H-imidazol-2-yl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445657
2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 123435901
N-[4-[[2-[6-(difluoromethyl)pyridin-2-yl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3-fluoropyridin-2-yl]acetamide
CID 126622303
4,4,4-trifluoro-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]butanamide
CID 126622343

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide (CID 157245844) is 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide is COCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.COCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.COCCC(=O)O.
What is the InChIKey of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is AVTGESFFNVGJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O3.C20H17F3N8O2.C4H8O3/c1-41-13-11-23(40)36-22-14-18(10-12-32-22)34-26-24-27(39(16-33-24)15-17-6-8-19(42-2)9-7-17)38-25(37-26)20-4-3-5-21(35-20)28(29,30)31;1-33-8-6-15(32)29-14-9-11(5-7-24-14)27-19-16-18(26-10-25-16)30-17(31-19)12-3-2-4-13(28-12)20(21,22)23;1-7-3-2-4(5)6/h3-10,12,14,16H,11,13,15H2,1-2H3,(H2,32,34,36,37,38,40);2-5,7,9-10H,6,8H2,1H3,(H3,24,25,26,27,29,30,31,32);2-3H2,1H3,(H,5,6).
What are the key properties of 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide?
3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 1141.06 g/mol, XLogP of 8.73, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]propanamide;3-methoxypropanoic acid;3-methoxy-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 157245844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).