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

C127H171N27O2S5 — CID 159139859

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

bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (PubChem CID 159139859) has the molecular formula C127H171N27O2S5 and a molecular weight of 2268.29 g/mol. Its IUPAC name is bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

Molecular Properties

• Compound Name: bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• PubChem CID: 159139859
• Molecular Formula: C127H171N27O2S5
• Molecular Weight: 2268.29 g/mol
• Exact Mass: 2266.27
• IUPAC Name: bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• SMILES: CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.CN1CCN(C2CCC(c3cnc4[nH]cc(-c5csc(C6CCCN6C)n5)c4c3)CC2)CC1.CN1CCN(C2CCC(c3cnc4[nH]cc(-c5csc(C6CCCN6C)n5)c4c3)CC2)CC1
• InChI: InChI=1S/2C26H36N6S.2C25H33N5OS.C25H33N5S/c2*1-30-10-12-32(13-11-30)20-7-5-18(6-8-20)19-14-21-22(16-28-25(21)27-15-19)23-17-33-26(29-23)24-4-3-9-31(24)2;2*1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30;1-29-10-4-5-23(29)25-28-22(16-31-25)21-15-27-24-20(21)13-18(14-26-24)17-6-8-19(9-7-17)30-11-2-3-12-30/h2*14-18,20,24H,3-13H2,1-2H3,(H,27,28);2*13-17,19,23H,2-12H2,1H3,(H,26,27);13-17,19,23H,2-12H2,1H3,(H,26,27)
• InChIKey: KHYRBYHMPQYSJW-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 265.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.29
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (CID 159139859) is bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

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

The canonical SMILES for bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.CN1CCN(C2CCC(c3cnc4[nH]cc(-c5csc(C6CCCN6C)n5)c4c3)CC2)CC1.CN1CCN(C2CCC(c3cnc4[nH]cc(-c5csc(C6CCCN6C)n5)c4c3)CC2)CC1.

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

The InChIKey is KHYRBYHMPQYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H36N6S.2C25H33N5OS.C25H33N5S/c2*1-30-10-12-32(13-11-30)20-7-5-18(6-8-20)19-14-21-22(16-28-25(21)27-15-19)23-17-33-26(29-23)24-4-3-9-31(24)2;2*1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30;1-29-10-4-5-23(29)25-28-22(16-31-25)21-15-27-24-20(21)13-18(14-26-24)17-6-8-19(9-7-17)30-11-2-3-12-30/h2*14-18,20,24H,3-13H2,1-2H3,(H,27,28);2*13-17,19,23H,2-12H2,1H3,(H,26,27);13-17,19,23H,2-12H2,1H3,(H,26,27).

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

bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) has a molecular weight of 2268.29 g/mol, XLogP of 24.65, 20 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);2-(1-methylpyrrolidin-2-yl)-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is sourced from PubChem (CID 159139859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).