3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

C66H65Cl3N18O4S — CID 160827851

IUPAC3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Clc1cc(Cl)ncn1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIInChI=1S/C19H16N4.C18H13ClN4O2S.C18H20N6O.C7H14N2O.C4H2Cl2N2/c1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-7(10)9-5-2-3-8-4-6-9;5-3-1-4(6)8-2-7-3/h1-7,10-13H,8-9H2,(H,21,22);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);8H,2-6H2,1H3;1-2H
InChIKeySGKMMHMMXXWTOF-UHFFFAOYSA-N
MW1312.79 g/mol
LogP11.19
Rot. Bonds9

About 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone

3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 160827851) has the molecular formula C66H65Cl3N18O4S and a molecular weight of 1312.79 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID160827851
Molecular FormulaC66H65Cl3N18O4S
Molecular Weight1312.79 g/mol
Exact Mass1310.42
IUPAC Name3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Clc1cc(Cl)ncn1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIInChI=1S/C19H16N4.C18H13ClN4O2S.C18H20N6O.C7H14N2O.C4H2Cl2N2/c1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-7(10)9-5-2-3-8-4-6-9;5-3-1-4(6)8-2-7-3/h1-7,10-13H,8-9H2,(H,21,22);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);8H,2-6H2,1H3;1-2H
InChIKeySGKMMHMMXXWTOF-UHFFFAOYSA-N
XLogP11.19
TPSA268.33 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.79
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone (CID 160827851) is 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Clc1cc(Cl)ncn1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SGKMMHMMXXWTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4.C18H13ClN4O2S.C18H20N6O.C7H14N2O.C4H2Cl2N2/c1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-7(10)9-5-2-3-8-4-6-9;5-3-1-4(6)8-2-7-3/h1-7,10-13H,8-9H2,(H,21,22);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);8H,2-6H2,1H3;1-2H.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone?
3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 1312.79 g/mol, XLogP of 11.19, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-(1,4-diazepan-1-yl)ethanone;4,6-dichloropyrimidine;3-[2-(2-phenylethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;1-[4-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 160827851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).