2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide

C57H51Br2F6N9O8 — CID 159097897

IUPAC2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide
SMILESBr.BrCc1ccccn1.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccccn3)n(C)c2=O)cc1
InChIInChI=1S/C28H24F3N5O4.C23H20F3N3O4.C6H6BrN.BrH/c1-34-25-24(26(37)36(27(34)38)16-18-9-11-21(39-2)12-10-18)35(17-20-7-3-4-13-32-20)23(33-25)15-19-6-5-8-22(14-19)40-28(29,30)31;1-28-20-19(21(30)29(22(28)31)13-14-6-8-17(32-2)9-7-14)12-16(27-20)10-15-4-3-5-18(11-15)33-23(24,25)26;7-5-6-3-1-2-4-8-6;/h3-14H,15-17H2,1-2H3;3-9,11H,10,12-13H2,1-2H3;1-4H,5H2;1H
InChIKeyYYMKEHACIRBEFL-UHFFFAOYSA-N
MW1263.89 g/mol
LogP9.81
Rot. Bonds15

About 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide

2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide (PubChem CID 159097897) has the molecular formula C57H51Br2F6N9O8 and a molecular weight of 1263.89 g/mol. Its IUPAC name is 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide.

Molecular Properties

Compound Name2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide
PubChem CID159097897
Molecular FormulaC57H51Br2F6N9O8
Molecular Weight1263.89 g/mol
Exact Mass1261.21
IUPAC Name2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide
SMILESBr.BrCc1ccccn1.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccccn3)n(C)c2=O)cc1
InChIInChI=1S/C28H24F3N5O4.C23H20F3N3O4.C6H6BrN.BrH/c1-34-25-24(26(37)36(27(34)38)16-18-9-11-21(39-2)12-10-18)35(17-20-7-3-4-13-32-20)23(33-25)15-19-6-5-8-22(14-19)40-28(29,30)31;1-28-20-19(21(30)29(22(28)31)13-14-6-8-17(32-2)9-7-14)12-16(27-20)10-15-4-3-5-18(11-15)33-23(24,25)26;7-5-6-3-1-2-4-8-6;/h3-14H,15-17H2,1-2H3;3-9,11H,10,12-13H2,1-2H3;1-4H,5H2;1H
InChIKeyYYMKEHACIRBEFL-UHFFFAOYSA-N
XLogP9.81
TPSA180.88 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.89
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-7,7-dimethyl-2-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
CID 57397748
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-8H-imidazo[2,1-b]purin-4-one
CID 57392466
1,3-Bis[(4-methoxyphenyl)methyl]-8-(trifluoromethyl)purino[9,8-a]pyridine-2,4-dione
CID 154715645
3-(4-Methoxyphenyl)-2-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine
CID 87051638
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 53261083
(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-(6-phenyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 58192410
1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
CID 58192487
[3-cyclopropyl-5-(6-dibenzylamino-pyridin-3-yl)-2-(4-trifluoromethoxy-phenyl)-3H-imidazol-4-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 67132976
(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 71104996
(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one
CID 71196785

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide?
The IUPAC name of 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide (CID 159097897) is 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide.
What is the SMILES notation for 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide?
The canonical SMILES for 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide is Br.BrCc1ccccn1.COc1ccc(Cn2c(=O)c3c(n(C)c2=O)N=C(Cc2cccc(OC(F)(F)F)c2)C3)cc1.COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccccn3)n(C)c2=O)cc1.
What is the InChIKey of 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide?
The InChIKey is YYMKEHACIRBEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4.C23H20F3N3O4.C6H6BrN.BrH/c1-34-25-24(26(37)36(27(34)38)16-18-9-11-21(39-2)12-10-18)35(17-20-7-3-4-13-32-20)23(33-25)15-19-6-5-8-22(14-19)40-28(29,30)31;1-28-20-19(21(30)29(22(28)31)13-14-6-8-17(32-2)9-7-14)12-16(27-20)10-15-4-3-5-18(11-15)33-23(24,25)26;7-5-6-3-1-2-4-8-6;/h3-14H,15-17H2,1-2H3;3-9,11H,10,12-13H2,1-2H3;1-4H,5H2;1H.
What are the key properties of 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide?
2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide has a molecular weight of 1263.89 g/mol, XLogP of 9.81, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)pyridine;1-[(4-methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-[(4-methoxyphenyl)methyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydrobromide is sourced from PubChem (CID 159097897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).