tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C52H50N16O2 — CID 155572991

About tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155572991) has the molecular formula C52H50N16O2 and a molecular weight of 931.08 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 155572991
• Molecular Formula: C52H50N16O2
• Molecular Weight: 931.08 g/mol
• Exact Mass: 930.43
• IUPAC Name: tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CN1CCN(c2ccc(Nc3nccc(-c4cnc5c(N(c6ccc(C7=CCN(C(=O)OC(C)(C)C)CC7)cn6)c6nccc(-c7cnc8ccccn78)n6)cc(-c6cccnc6)cn45)n3)nc2)CC1
• InChI: InChI=1S/C52H50N16O2/c1-52(2,3)70-51(69)65-22-16-35(17-23-65)37-10-13-47(57-30-37)68(50-55-20-15-41(61-50)43-32-58-46-9-5-6-21-66(43)46)42-28-38(36-8-7-18-53-29-36)34-67-44(33-59-48(42)67)40-14-19-54-49(60-40)62-45-12-11-39(31-56-45)64-26-24-63(4)25-27-64/h5-16,18-21,28-34H,17,22-27H2,1-4H3,(H,54,56,60,62)
• InChIKey: VHNDKIWRCOBVKX-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 176.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.08
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155572991) is tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCN(c2ccc(Nc3nccc(-c4cnc5c(N(c6ccc(C7=CCN(C(=O)OC(C)(C)C)CC7)cn6)c6nccc(-c7cnc8ccccn78)n6)cc(-c6cccnc6)cn45)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VHNDKIWRCOBVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N16O2/c1-52(2,3)70-51(69)65-22-16-35(17-23-65)37-10-13-47(57-30-37)68(50-55-20-15-41(61-50)43-32-58-46-9-5-6-21-66(43)46)42-28-38(36-8-7-18-53-29-36)34-67-44(33-59-48(42)67)40-14-19-54-49(60-40)62-45-12-11-39(31-56-45)64-26-24-63(4)25-27-64/h5-16,18-21,28-34H,17,22-27H2,1-4H3,(H,54,56,60,62).

What are the key properties of tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 931.08 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155572991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).