(2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H66ClFN10O9S — CID 162472372

About (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162472372) has the molecular formula C58H66ClFN10O9S and a molecular weight of 1133.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162472372
• Molecular Formula: C58H66ClFN10O9S
• Molecular Weight: 1133.74 g/mol
• Exact Mass: 1132.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCN(c2nc(N(CCOCCCOc3cc([C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)CCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C58H66ClFN10O9S/c1-34(2)50(57(76)70-32-41(73)28-46(70)56(75)61-31-37-12-14-38(15-13-37)54-35(3)62-33-80-54)47-30-48(65-79-47)78-24-9-23-77-25-22-69(17-16-49(74)66(5)6)58-63-53-44(55(64-58)68-20-18-67(19-21-68)36(4)71)29-45(59)51(52(53)60)43-27-40(72)26-39-10-7-8-11-42(39)43/h7-8,10-15,26-27,29-30,33-34,41,46,50,72-73H,9,16-25,28,31-32H2,1-6H3,(H,61,75)/t41-,46+,50+/m1/s1
• InChIKey: XHVHAOOQVUZPDE-VHQBKODFSA-N
• XLogP: 7.82
• TPSA: 220.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.74
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162472372) is (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCN(c2nc(N(CCOCCCOc3cc([C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)CCC(=O)N(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XHVHAOOQVUZPDE-VHQBKODFSA-N. The full InChI is InChI=1S/C58H66ClFN10O9S/c1-34(2)50(57(76)70-32-41(73)28-46(70)56(75)61-31-37-12-14-38(15-13-37)54-35(3)62-33-80-54)47-30-48(65-79-47)78-24-9-23-77-25-22-69(17-16-49(74)66(5)6)58-63-53-44(55(64-58)68-20-18-67(19-21-68)36(4)71)29-45(59)51(52(53)60)43-27-40(72)26-39-10-7-8-11-42(39)43/h7-8,10-15,26-27,29-30,33-34,41,46,50,72-73H,9,16-25,28,31-32H2,1-6H3,(H,61,75)/t41-,46+,50+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1133.74 g/mol, XLogP of 7.82, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[3-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162472372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).