Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)

C₁₃₁H₁₆₄F₃N₂₇O₃S₆ — CID 158963062

About Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)

Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (PubChem CID 158963062) has the molecular formula C₁₃₁H₁₆₄F₃N₂₇O₃S₆ and a molecular weight of 2414.33 g/mol. Its IUPAC name is bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

Molecular Properties

• Compound Name: Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• PubChem CID: 158963062
• Molecular Formula: C₁₃₁H₁₆₄F₃N₂₇O₃S₆
• Molecular Weight: 2414.33 g/mol
• Exact Mass: 2412.18
• IUPAC Name: bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• SMILES: CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCN(C)CC5)CC4)cc23)cs1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCN(C)CC5)CC4)cc23)cs1.FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCCC5)CC4)cc23)n1.c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1
• InChI: InChI=1S/C26H35N5OS.2C22H29N5S.C21H23F3N4S.2C20H24N4OS/c1-30-8-6-19(7-9-30)26-29-24(17-33-26)23-16-28-25-22(23)14-20(15-27-25)18-2-4-21(5-3-18)31-10-12-32-13-11-31;2*1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)27-9-7-26(2)8-10-27;22-21(23,24)18-12-29-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-3-5-15(6-4-13)28-7-1-2-8-28;2*1-3-16(24-6-8-25-9-7-24)4-2-14(1)15-11-17-18(20-21-5-10-26-20)13-23-19(17)22-12-15/h14-19,21H,2-13H2,1H3,(H,27,28);2*11-14,16,18H,3-10H2,1-2H3,(H,23,24);9-13,15H,1-8H2,(H,25,26);2*5,10-14,16H,1-4,6-9H2,(H,22,23)
• InChIKey: JMVZZQYZFHVKHJ-UHFFFAOYSA-N
• XLogP: 27.31
• TPSA: 306.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2414.33
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

The IUPAC name of Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (CID 158963062) is bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

What is the SMILES notation for Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

The canonical SMILES for Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)cs2)CC1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCN(C)CC5)CC4)cc23)cs1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCN(C)CC5)CC4)cc23)cs1.FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCCC5)CC4)cc23)n1.c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.

What is the InChIKey of Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

The InChIKey is JMVZZQYZFHVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS.2C22H29N5S.C21H23F3N4S.2C20H24N4OS/c1-30-8-6-19(7-9-30)26-29-24(17-33-26)23-16-28-25-22(23)14-20(15-27-25)18-2-4-21(5-3-18)31-10-12-32-13-11-31;2*1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)27-9-7-26(2)8-10-27;22-21(23,24)18-12-29-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-3-5-15(6-4-13)28-7-1-2-8-28;2*1-3-16(24-6-8-25-9-7-24)4-2-14(1)15-11-17-18(20-21-5-10-26-20)13-23-19(17)22-12-15/h14-19,21H,2-13H2,1H3,(H,27,28);2*11-14,16,18H,3-10H2,1-2H3,(H,23,24);9-13,15H,1-8H2,(H,25,26);2*5,10-14,16H,1-4,6-9H2,(H,22,23).

What are the key properties of Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) has a molecular weight of 2414.33 g/mol, XLogP of 27.31, 19 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is sourced from PubChem (CID 158963062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158963062 — identifiers, structure, computed properties (public domain)

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