(2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H70ClFN10O8S — CID 166813867

About (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166813867) has the molecular formula C59H70ClFN10O8S and a molecular weight of 1133.79 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166813867
• Molecular Formula: C59H70ClFN10O8S
• Molecular Weight: 1133.79 g/mol
• Exact Mass: 1132.48
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCOCC/C=C/C(=O)N2CCN(c3nc(NCCC(=O)N(C)C)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc34)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H70ClFN10O8S/c1-36(38-17-19-39(20-18-38)53-37(2)63-35-80-53)64-56(76)46-15-12-23-71(46)57(77)54(59(3,4)5)65-47(73)34-79-30-29-78-28-11-10-16-49(75)69-24-26-70(27-25-69)55-44-33-45(60)50(43-32-41(72)31-40-13-8-9-14-42(40)43)51(61)52(44)66-58(67-55)62-22-21-48(74)68(6)7/h8-10,13-14,16-20,31-33,35-36,46,54,72H,11-12,15,21-30,34H2,1-7H3,(H,64,76)(H,65,73)(H,62,66,67)/b16-10+/t36-,46-,54+/m0/s1
• InChIKey: PLVWAOJQCFTQOJ-QTCNFDOTSA-N
• XLogP: 8.30
• TPSA: 211.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.79
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166813867) is (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCOCC/C=C/C(=O)N2CCN(c3nc(NCCC(=O)N(C)C)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc34)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PLVWAOJQCFTQOJ-QTCNFDOTSA-N. The full InChI is InChI=1S/C59H70ClFN10O8S/c1-36(38-17-19-39(20-18-38)53-37(2)63-35-80-53)64-56(76)46-15-12-23-71(46)57(77)54(59(3,4)5)65-47(73)34-79-30-29-78-28-11-10-16-49(75)69-24-26-70(27-25-69)55-44-33-45(60)50(43-32-41(72)31-40-13-8-9-14-42(40)43)51(61)52(44)66-58(67-55)62-22-21-48(74)68(6)7/h8-10,13-14,16-20,31-33,35-36,46,54,72H,11-12,15,21-30,34H2,1-7H3,(H,64,76)(H,65,73)(H,62,66,67)/b16-10+/t36-,46-,54+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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 1133.79 g/mol, XLogP of 8.30, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[2-[(E)-5-[4-[6-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopent-3-enoxy]ethoxy]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 166813867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).