8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione

C38H32BrCl3N12O4 — CID 163440635

IUPAC8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ncc(Br)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(-c1ncc(Cl)nc1C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H16BrClN6O2.C19H16Cl2N6O2/c1-3-26-17-15(18(28)25-19(26)29)27(9-11-4-6-12(21)7-5-11)16(24-17)14-10(2)23-13(20)8-22-14;1-3-26-17-15(18(28)25-19(26)29)27(9-11-4-6-12(20)7-5-11)16(24-17)14-10(2)23-13(21)8-22-14/h2*4-8H,3,9H2,1-2H3,(H,25,28,29)
InChIKeyAYFWKCXTKSSVOH-UHFFFAOYSA-N
MW907.02 g/mol
LogP6.16
Rot. Bonds8

About 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione

8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione (PubChem CID 163440635) has the molecular formula C38H32BrCl3N12O4 and a molecular weight of 907.02 g/mol. Its IUPAC name is 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione
PubChem CID163440635
Molecular FormulaC38H32BrCl3N12O4
Molecular Weight907.02 g/mol
Exact Mass904.09
IUPAC Name8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ncc(Br)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(-c1ncc(Cl)nc1C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H16BrClN6O2.C19H16Cl2N6O2/c1-3-26-17-15(18(28)25-19(26)29)27(9-11-4-6-12(21)7-5-11)16(24-17)14-10(2)23-13(20)8-22-14;1-3-26-17-15(18(28)25-19(26)29)27(9-11-4-6-12(20)7-5-11)16(24-17)14-10(2)23-13(21)8-22-14/h2*4-8H,3,9H2,1-2H3,(H,25,28,29)
InChIKeyAYFWKCXTKSSVOH-UHFFFAOYSA-N
XLogP6.16
TPSA196.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.02
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione with MolForge

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Related Compounds

7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90299612
1-[(4-Chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 658782
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-{[(pyridin-3-YL)methyl]amino}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4273225
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-pyridin-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90656300
7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-pyridin-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90656301
7-(2,4-Dichloro-benzyl)-1,3-dimethyl-8-(4-pyridin-2-yl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione
CID 1383914
1H-Purine-2,6-dione, 3,7-dihydro-7-(3-(((4-chlorophenyl)-4-pyridinylmethyl)amino)propyl)-1,3-dimethyl-, dihydrochloride, (+-)-
CID 3066597
7-(4-Chlorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 1046054
7-(4-Chlorophenyl)-2,4-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 1045591
7-[(2,4-Dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 157411521
7-(4-Chlorobenzyl)-1,3-dimethyl-8-(4-(pyridin-2-yl)piperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3728434
7-[3-[[(4-Chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 3066598

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione?
The IUPAC name of 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione (CID 163440635) is 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione.
What is the SMILES notation for 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione?
The canonical SMILES for 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(-c1ncc(Br)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(-c1ncc(Cl)nc1C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione?
The InChIKey is AYFWKCXTKSSVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN6O2.C19H16Cl2N6O2/c1-3-26-17-15(18(28)25-19(26)29)27(9-11-4-6-12(21)7-5-11)16(24-17)14-10(2)23-13(20)8-22-14;1-3-26-17-15(18(28)25-19(26)29)27(9-11-4-6-12(20)7-5-11)16(24-17)14-10(2)23-13(21)8-22-14/h2*4-8H,3,9H2,1-2H3,(H,25,28,29).
What are the key properties of 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione?
8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione has a molecular weight of 907.02 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione;8-(5-chloro-3-methylpyrazin-2-yl)-7-[(4-chlorophenyl)methyl]-3-ethylpurine-2,6-dione is sourced from PubChem (CID 163440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).