4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C62H85ClN12O6 — CID 176577795

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 176577795) has the molecular formula C62H85ClN12O6 and a molecular weight of 1129.89 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 176577795
• Molecular Formula: C62H85ClN12O6
• Molecular Weight: 1129.89 g/mol
• Exact Mass: 1128.64
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(CC(=O)[C@H](NC(=O)c5cccc(C6CCCN(C(=O)C7CC7)C6)c5)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C62H85ClN12O6/c63-49-15-13-43(14-16-49)53(68-61(80)62(64)23-32-74(33-24-62)58-52-17-25-65-57(52)66-42-67-58)22-31-70-34-36-73(37-35-70)55(77)41-72-29-20-51(21-30-72)81-50-18-27-71(28-19-50)40-54(76)56(44-6-2-1-3-7-44)69-59(78)47-9-4-8-46(38-47)48-10-5-26-75(39-48)60(79)45-11-12-45/h4,8-9,13-17,25,38,42,44-45,48,50-51,53,56H,1-3,5-7,10-12,18-24,26-37,39-41,64H2,(H,68,80)(H,69,78)(H,65,66,67)/t48?,53-,56+/m0/s1
• InChIKey: SVHWIGNEJQOJSV-GTAHFYHMSA-N
• XLogP: 6.31
• TPSA: 205.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.89
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 176577795) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(CC(=O)[C@H](NC(=O)c5cccc(C6CCCN(C(=O)C7CC7)C6)c5)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is SVHWIGNEJQOJSV-GTAHFYHMSA-N. The full InChI is InChI=1S/C62H85ClN12O6/c63-49-15-13-43(14-16-49)53(68-61(80)62(64)23-32-74(33-24-62)58-52-17-25-65-57(52)66-42-67-58)22-31-70-34-36-73(37-35-70)55(77)41-72-29-20-51(21-30-72)81-50-18-27-71(28-19-50)40-54(76)56(44-6-2-1-3-7-44)69-59(78)47-9-4-8-46(38-47)48-10-5-26-75(39-48)60(79)45-11-12-45/h4,8-9,13-17,25,38,42,44-45,48,50-51,53,56H,1-3,5-7,10-12,18-24,26-37,39-41,64H2,(H,68,80)(H,69,78)(H,65,66,67)/t48?,53-,56+/m0/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1129.89 g/mol, XLogP of 6.31, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 176577795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).