4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C58H84ClN17O3S — CID 176577813

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 176577813) has the molecular formula C58H84ClN17O3S and a molecular weight of 1134.95 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 176577813
• Molecular Formula: C58H84ClN17O3S
• Molecular Weight: 1134.95 g/mol
• Exact Mass: 1133.64
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: Cc1sc(CN2CCCC2c2nnc3n2CCCCC3)nc1CCCNC(=O)CN1CCN(CC2CCN(CC(=O)N3CCN(CC[C@H](NC(=O)C4(N)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)CC2)CC1
• InChI: InChI=1S/C58H84ClN17O3S/c1-42-47(65-52(80-42)39-75-22-6-8-49(75)56-68-67-50-9-3-2-4-23-76(50)56)7-5-20-61-51(77)38-72-31-29-71(30-32-72)37-43-15-24-70(25-16-43)40-53(78)73-35-33-69(34-36-73)26-17-48(44-10-12-45(59)13-11-44)66-57(79)58(60)18-27-74(28-19-58)55-46-14-21-62-54(46)63-41-64-55/h10-14,21,41,43,48-49H,2-9,15-20,22-40,60H2,1H3,(H,61,77)(H,66,79)(H,62,63,64)/t48-,49?/m0/s1
• InChIKey: IGVOYNVAMUMSOZ-GIIAILMYSA-N
• XLogP: 4.80
• TPSA: 209.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 176577813) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1sc(CN2CCCC2c2nnc3n2CCCCC3)nc1CCCNC(=O)CN1CCN(CC2CCN(CC(=O)N3CCN(CC[C@H](NC(=O)C4(N)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)CC2)CC1.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is IGVOYNVAMUMSOZ-GIIAILMYSA-N. The full InChI is InChI=1S/C58H84ClN17O3S/c1-42-47(65-52(80-42)39-75-22-6-8-49(75)56-68-67-50-9-3-2-4-23-76(50)56)7-5-20-61-51(77)38-72-31-29-71(30-32-72)37-43-15-24-70(25-16-43)40-53(78)73-35-33-69(34-36-73)26-17-48(44-10-12-45(59)13-11-44)66-57(79)58(60)18-27-74(28-19-58)55-46-14-21-62-54(46)63-41-64-55/h10-14,21,41,43,48-49H,2-9,15-20,22-40,60H2,1H3,(H,61,77)(H,66,79)(H,62,63,64)/t48-,49?/m0/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-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-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1134.95 g/mol, XLogP of 4.80, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[2-[3-[5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]propylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 176577813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).