(2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C57H64ClFN10O8S — CID 166813796

About (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166813796) has the molecular formula C57H64ClFN10O8S and a molecular weight of 1103.72 g/mol. Its IUPAC name is (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166813796
• Molecular Formula: C57H64ClFN10O8S
• Molecular Weight: 1103.72 g/mol
• Exact Mass: 1102.43
• IUPAC Name: (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOCCC(C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)c3cc(C)no3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C57H64ClFN10O8S/c1-34-29-48(77-65-34)43(56(74)69-19-8-11-47(69)55(73)62-35(2)38-12-14-39(15-13-38)53-36(3)61-33-78-53)17-25-75-27-28-76-26-24-66(5)49(72)16-18-60-57-63-52-45(54(64-57)68-22-20-67(21-23-68)37(4)70)32-46(58)50(51(52)59)44-31-41(71)30-40-9-6-7-10-42(40)44/h6-7,9-10,12-15,29-33,35,43,47,71H,8,11,16-28H2,1-5H3,(H,62,73)(H,60,63,64)/t35-,43?,47-/m0/s1
• InChIKey: PHUGGZOGJOHJOA-KEGBQDKHSA-N
• XLogP: 8.68
• TPSA: 208.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.72
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166813796) is (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOCCC(C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)c3cc(C)no3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PHUGGZOGJOHJOA-KEGBQDKHSA-N. The full InChI is InChI=1S/C57H64ClFN10O8S/c1-34-29-48(77-65-34)43(56(74)69-19-8-11-47(69)55(73)62-35(2)38-12-14-39(15-13-38)53-36(3)61-33-78-53)17-25-75-27-28-76-26-24-66(5)49(72)16-18-60-57-63-52-45(54(64-57)68-22-20-67(21-23-68)37(4)70)32-46(58)50(51(52)59)44-31-41(71)30-40-9-6-7-10-42(40)44/h6-7,9-10,12-15,29-33,35,43,47,71H,8,11,16-28H2,1-5H3,(H,62,73)(H,60,63,64)/t35-,43?,47-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1103.72 g/mol, XLogP of 8.68, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166813796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).