(4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide

C53H60FN13O6S — CID 167380329

About (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide

(4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide (PubChem CID 167380329) has the molecular formula C53H60FN13O6S and a molecular weight of 1026.21 g/mol. Its IUPAC name is (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide.

Molecular Properties

• Compound Name: (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide
• PubChem CID: 167380329
• Molecular Formula: C53H60FN13O6S
• Molecular Weight: 1026.21 g/mol
• Exact Mass: 1025.45
• IUPAC Name: (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide
• SMILES: CNC(=C[C@@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C53H60FN13O6S/c1-56-41(48(55)70)25-38(32-7-3-2-4-8-32)53(72)66-17-6-11-44(66)51-63-43(31-74-51)47(69)34-9-5-10-37(23-34)73-22-16-57-46(68)30-64-18-20-65(21-19-64)52(71)35-14-15-40(39(54)24-35)61-49-50-58-28-45(36-26-59-60-27-36)67(50)29-42(62-49)33-12-13-33/h5,9-10,14-15,23-29,31-33,38,44,56H,2-4,6-8,11-13,16-22,30H2,1H3,(H2,55,70)(H,57,68)(H,59,60)(H,61,62)/t38-,44+/m1/s1
• InChIKey: ATOZETNPCODXBZ-YWZTWLIPSA-N
• XLogP: 5.97
• TPSA: 238.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.21
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide?

The IUPAC name of (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide (CID 167380329) is (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide.

What is the SMILES notation for (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide?

The canonical SMILES for (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide is CNC(=C[C@@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1)C(N)=O.

What is the InChIKey of (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide?

The InChIKey is ATOZETNPCODXBZ-YWZTWLIPSA-N. The full InChI is InChI=1S/C53H60FN13O6S/c1-56-41(48(55)70)25-38(32-7-3-2-4-8-32)53(72)66-17-6-11-44(66)51-63-43(31-74-51)47(69)34-9-5-10-37(23-34)73-22-16-57-46(68)30-64-18-20-65(21-19-64)52(71)35-14-15-40(39(54)24-35)61-49-50-58-28-45(36-26-59-60-27-36)67(50)29-42(62-49)33-12-13-33/h5,9-10,14-15,23-29,31-33,38,44,56H,2-4,6-8,11-13,16-22,30H2,1H3,(H2,55,70)(H,57,68)(H,59,60)(H,61,62)/t38-,44+/m1/s1.

What are the key properties of (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide?

(4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide has a molecular weight of 1026.21 g/mol, XLogP of 5.97, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide is sourced from PubChem (CID 167380329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).