5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane

C61H53Br3N12O5S4 — CID 159392957

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane
SMILESBrc1cnc2[nH]cc(-c3ccnc(CCc4ccccc4)n3)c2c1.CC1CCCO1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C19H15BrN4O2S2.C19H15BrN4.C18H13BrN4O2S2.C5H10O/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;20-14-10-15-16(12-23-19(15)22-11-14)17-8-9-21-18(24-17)7-6-13-4-2-1-3-5-13;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)23;1-5-3-2-4-6-5/h3-11H,1-2H3;1-5,8-12H,6-7H2,(H,22,23);2-10H,1H3,(H,20,22,26);5H,2-4H2,1H3
InChIKeyLMIWVBPYYAAXSD-UHFFFAOYSA-N
MW1402.15 g/mol
LogP14.74
Rot. Bonds11

About 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane

5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane (PubChem CID 159392957) has the molecular formula C61H53Br3N12O5S4 and a molecular weight of 1402.15 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane
PubChem CID159392957
Molecular FormulaC61H53Br3N12O5S4
Molecular Weight1402.15 g/mol
Exact Mass1398.07
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane
SMILESBrc1cnc2[nH]cc(-c3ccnc(CCc4ccccc4)n3)c2c1.CC1CCCO1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C19H15BrN4O2S2.C19H15BrN4.C18H13BrN4O2S2.C5H10O/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;20-14-10-15-16(12-23-19(15)22-11-14)17-8-9-21-18(24-17)7-6-13-4-2-1-3-5-13;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)23;1-5-3-2-4-6-5/h3-11H,1-2H3;1-5,8-12H,6-7H2,(H,22,23);2-10H,1H3,(H,20,22,26);5H,2-4H2,1H3
InChIKeyLMIWVBPYYAAXSD-UHFFFAOYSA-N
XLogP14.74
TPSA222.07 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.15
LogP ≤ 514.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane (CID 159392957) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane is Brc1cnc2[nH]cc(-c3ccnc(CCc4ccccc4)n3)c2c1.CC1CCCO1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(=S)[nH]3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane?
The InChIKey is LMIWVBPYYAAXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S2.C19H15BrN4.C18H13BrN4O2S2.C5H10O/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;20-14-10-15-16(12-23-19(15)22-11-14)17-8-9-21-18(24-17)7-6-13-4-2-1-3-5-13;1-11-2-4-13(5-3-11)27(24,25)23-10-15(16-6-7-20-18(26)22-16)14-8-12(19)9-21-17(14)23;1-5-3-2-4-6-5/h3-11H,1-2H3;1-5,8-12H,6-7H2,(H,22,23);2-10H,1H3,(H,20,22,26);5H,2-4H2,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane?
5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane has a molecular weight of 1402.15 g/mol, XLogP of 14.74, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine;6-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidine-2-thione;5-bromo-3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-methyloxolane is sourced from PubChem (CID 159392957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).