(2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H71ClFN9O7S — CID 156885233

About (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885233) has the molecular formula C60H71ClFN9O7S and a molecular weight of 1116.80 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885233
• Molecular Formula: C60H71ClFN9O7S
• Molecular Weight: 1116.80 g/mol
• Exact Mass: 1115.49
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(COCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc3c(F)c(-c4cc(O)cc5cccc(C)c45)c(Cl)cc23)CC1
• InChI: InChI=1S/C60H71ClFN9O7S/c1-9-49(74)69-24-26-70(27-25-69)56-45-30-46(61)51(44-29-43(72)28-42-13-10-12-35(2)50(42)44)52(62)53(45)66-59(67-56)78-36(3)31-68-22-19-39(20-23-68)32-77-33-48(73)65-55(60(6,7)8)58(76)71-21-11-14-47(71)57(75)64-37(4)40-15-17-41(18-16-40)54-38(5)63-34-79-54/h9-10,12-13,15-18,28-30,34,36-37,39,47,55,72H,1,11,14,19-27,31-33H2,2-8H3,(H,64,75)(H,65,73)/t36-,37+,47+,55-/m1/s1
• InChIKey: GOVMRLNAPNNCOM-SUIGEQIRSA-N
• XLogP: 9.42
• TPSA: 182.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.80
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885233) is (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(COCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc3c(F)c(-c4cc(O)cc5cccc(C)c45)c(Cl)cc23)CC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GOVMRLNAPNNCOM-SUIGEQIRSA-N. The full InChI is InChI=1S/C60H71ClFN9O7S/c1-9-49(74)69-24-26-70(27-25-69)56-45-30-46(61)51(44-29-43(72)28-42-13-10-12-35(2)50(42)44)52(62)53(45)66-59(67-56)78-36(3)31-68-22-19-39(20-23-68)32-77-33-48(73)65-55(60(6,7)8)58(76)71-21-11-14-47(71)57(75)64-37(4)40-15-17-41(18-16-40)54-38(5)63-34-79-54/h9-10,12-13,15-18,28-30,34,36-37,39,47,55,72H,1,11,14,19-27,31-33H2,2-8H3,(H,64,75)(H,65,73)/t36-,37+,47+,55-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1116.80 g/mol, XLogP of 9.42, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).