(2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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

C59H66ClFN10O8S — CID 156885452

About (2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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 156885452) has the molecular formula C59H66ClFN10O8S and a molecular weight of 1129.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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: 156885452
• Molecular Formula: C59H66ClFN10O8S
• Molecular Weight: 1129.76 g/mol
• Exact Mass: 1128.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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=CC(=O)N1CCN(c2nc(OCCN3CC[C@H](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)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C59H66ClFN10O8S/c1-7-49(75)70-21-20-69(29-40(70)16-18-62)55-45-27-46(60)50(44-25-41(72)24-39-10-8-9-11-43(39)44)51(61)52(45)66-58(67-55)79-23-22-68-19-17-36(28-68)31-78-32-48(74)65-54(59(4,5)6)57(77)71-30-42(73)26-47(71)56(76)64-34(2)37-12-14-38(15-13-37)53-35(3)63-33-80-53/h7-15,24-25,27,33-34,36,40,42,47,54,72-73H,1,16-17,19-23,26,28-32H2,2-6H3,(H,64,76)(H,65,74)/t34-,36-,40-,42+,47-,54+/m0/s1
• InChIKey: GTFMIWCUNNNCGX-LVFKBDPPSA-N
• XLogP: 7.58
• TPSA: 226.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.76
LogP ≤ 5	7.58
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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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 156885452) is (2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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=CC(=O)N1CCN(c2nc(OCCN3CC[C@H](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)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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 GTFMIWCUNNNCGX-LVFKBDPPSA-N. The full InChI is InChI=1S/C59H66ClFN10O8S/c1-7-49(75)70-21-20-69(29-40(70)16-18-62)55-45-27-46(60)50(44-25-41(72)24-39-10-8-9-11-43(39)44)51(61)52(45)66-58(67-55)79-23-22-68-19-17-36(28-68)31-78-32-48(74)65-54(59(4,5)6)57(77)71-30-42(73)26-47(71)56(76)64-34(2)37-12-14-38(15-13-37)53-35(3)63-33-80-53/h7-15,24-25,27,33-34,36,40,42,47,54,72-73H,1,16-17,19-23,26,28-32H2,2-6H3,(H,64,76)(H,65,74)/t34-,36-,40-,42+,47-,54+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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 1129.76 g/mol, XLogP of 7.58, 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-[[(3S)-1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-3-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 156885452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).