tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C60H80ClN15O6 — CID 176761078

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176761078) has the molecular formula C60H80ClN15O6 and a molecular weight of 1142.85 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 176761078
• Molecular Formula: C60H80ClN15O6
• Molecular Weight: 1142.85 g/mol
• Exact Mass: 1141.61
• IUPAC Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• SMILES: CN(C)CCOc1ccccc1Cn1cnc2ccc(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(CC[C@H](NC(=O)C6(NC(=O)OC(C)(C)C)CCN(c7ncnc8[nH]ccc78)CC6)c6ccc(Cl)cc6)CC5)CC4)CC3)nc21
• InChI: InChI=1S/C60H80ClN15O6/c1-59(2,3)82-58(80)68-60(20-26-74(27-21-60)54-47-16-22-62-53(47)63-41-64-54)57(79)67-48(44-10-12-46(61)13-11-44)19-25-70-28-32-73(33-29-70)52(77)40-71-23-17-43(18-24-71)38-72-30-34-75(35-31-72)56(78)50-15-14-49-55(66-50)76(42-65-49)39-45-8-6-7-9-51(45)81-37-36-69(4)5/h6-16,22,41-43,48H,17-21,23-40H2,1-5H3,(H,67,79)(H,68,80)(H,62,63,64)/t48-/m0/s1
• InChIKey: FTAVTVYFCRQORC-DYVQZXGMSA-N
• XLogP: 5.77
• TPSA: 205.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.85
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176761078) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CN(C)CCOc1ccccc1Cn1cnc2ccc(C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(CC[C@H](NC(=O)C6(NC(=O)OC(C)(C)C)CCN(c7ncnc8[nH]ccc78)CC6)c6ccc(Cl)cc6)CC5)CC4)CC3)nc21.

What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The InChIKey is FTAVTVYFCRQORC-DYVQZXGMSA-N. The full InChI is InChI=1S/C60H80ClN15O6/c1-59(2,3)82-58(80)68-60(20-26-74(27-21-60)54-47-16-22-62-53(47)63-41-64-54)57(79)67-48(44-10-12-46(61)13-11-44)19-25-70-28-32-73(33-29-70)52(77)40-71-23-17-43(18-24-71)38-72-30-34-75(35-31-72)56(78)50-15-14-49-55(66-50)76(42-65-49)39-45-8-6-7-9-51(45)81-37-36-69(4)5/h6-16,22,41-43,48H,17-21,23-40H2,1-5H3,(H,67,79)(H,68,80)(H,62,63,64)/t48-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1142.85 g/mol, XLogP of 5.77, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176761078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).