1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C50H44F6N10O7 — CID 157273625

IUPAC1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1
InChIInChI=1S/C29H26F3N5O4.C21H18F3N5O3/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24/h4-13,15H,14,16-17H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31)
InChIKeyAYVFKUOALMNZDC-UHFFFAOYSA-N
MW1010.95 g/mol
LogP6.86
Rot. Bonds13

About 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 157273625) has the molecular formula C50H44F6N10O7 and a molecular weight of 1010.95 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID157273625
Molecular FormulaC50H44F6N10O7
Molecular Weight1010.95 g/mol
Exact Mass1010.33
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1
InChIInChI=1S/C29H26F3N5O4.C21H18F3N5O3/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24/h4-13,15H,14,16-17H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31)
InChIKeyAYVFKUOALMNZDC-UHFFFAOYSA-N
XLogP6.86
TPSA187.97 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.95
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

1-Benzyl-7-(4-methoxy-phenyl)-3-propyl-1H,8H-imidazo[2,1-f]purine-2,4-dione
CID 11464552
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 7,8-bis(4-methoxyphenyl)-1,3-dimethyl-
CID 1202727
7-[(3-Methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 3756386
1-[(4-Methoxyphenyl)methyl]-3-propylpurino[7,8-a]pyridine-2,4-dione
CID 11013957
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(4-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 57390667
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxyphenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 57392463
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
CID 57397748
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 145987987
N-[(4-methoxyphenyl)methyl]-6-pyridin-4-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 164626993
[7-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 86581758
[6-[1-[(6-Methoxypyridin-3-yl)methyl]piperidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118397117

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 157273625) is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1.Cc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)[nH]c(=O)n3C)nc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is AYVFKUOALMNZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4.C21H18F3N5O3/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19;1-12-6-7-14(25-10-12)11-29-16(26-18-17(29)19(30)27-20(31)28(18)2)9-13-4-3-5-15(8-13)32-21(22,23)24/h4-13,15H,14,16-17H2,1-3H3;3-8,10H,9,11H2,1-2H3,(H,27,30,31).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 1010.95 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 157273625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).