(2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H70F2N10O8S — CID 156885354

About (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885354) has the molecular formula C61H70F2N10O8S and a molecular weight of 1141.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885354
• Molecular Formula: C61H70F2N10O8S
• Molecular Weight: 1141.36 g/mol
• Exact Mass: 1140.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(COCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C61H70F2N10O8S/c1-35-26-48-53(52(63)51(35)47-28-44(74)27-42-10-8-9-11-46(42)47)68-60(69-56(48)71-22-23-72(58(78)36(2)62)43(30-71)16-19-64)81-25-24-70-20-17-39(18-21-70)32-80-33-50(76)67-55(61(5,6)7)59(79)73-31-45(75)29-49(73)57(77)66-37(3)40-12-14-41(15-13-40)54-38(4)65-34-82-54/h8-15,26-28,34,37,39,43,45,49,55,74-75H,2,16-18,20-25,29-33H2,1,3-7H3,(H,66,77)(H,67,76)/t37-,43-,45+,49-,55+/m0/s1
• InChIKey: RLNGYMUUDDKXBY-UHOZAGEWSA-N
• XLogP: 7.93
• TPSA: 226.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.36
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885354) is (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(COCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C)cc23)C[C@@H]1CC#N.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RLNGYMUUDDKXBY-UHOZAGEWSA-N. The full InChI is InChI=1S/C61H70F2N10O8S/c1-35-26-48-53(52(63)51(35)47-28-44(74)27-42-10-8-9-11-46(42)47)68-60(69-56(48)71-22-23-72(58(78)36(2)62)43(30-71)16-19-64)81-25-24-70-20-17-39(18-21-70)32-80-33-50(76)67-55(61(5,6)7)59(79)73-31-45(75)29-49(73)57(77)66-37(3)40-12-14-41(15-13-40)54-38(4)65-34-82-54/h8-15,26-28,34,37,39,43,45,49,55,74-75H,2,16-18,20-25,29-33H2,1,3-7H3,(H,66,77)(H,67,76)/t37-,43-,45+,49-,55+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1141.36 g/mol, XLogP of 7.93, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[1-[2-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-methylquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).