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

C57H64ClFN10O9S — CID 162472286

About (2S,4R)-1-[(2S)-2-[3-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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 162472286) has the molecular formula C57H64ClFN10O9S and a molecular weight of 1119.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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: 162472286
• Molecular Formula: C57H64ClFN10O9S
• Molecular Weight: 1119.72 g/mol
• Exact Mass: 1118.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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(CCOCCOc3cc([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/C57H64ClFN10O9S/c1-33(2)49(56(75)69-31-40(72)27-45(69)55(74)60-30-36-11-13-37(14-12-36)53-34(3)61-32-79-53)46-29-47(64-78-46)77-24-23-76-22-21-68(16-15-48(73)65(5)6)57-62-52-43(54(63-57)67-19-17-66(18-20-67)35(4)70)28-44(58)50(51(52)59)42-26-39(71)25-38-9-7-8-10-41(38)42/h7-14,25-26,28-29,32-33,40,45,49,71-72H,15-24,27,30-31H2,1-6H3,(H,60,74)/t40-,45+,49+/m1/s1
• InChIKey: GTVKGNGGOSMNLN-SLMLFXLNSA-N
• XLogP: 7.43
• TPSA: 220.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.72
LogP ≤ 5	7.43
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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162472286) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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(CCOCCOc3cc([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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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 GTVKGNGGOSMNLN-SLMLFXLNSA-N. The full InChI is InChI=1S/C57H64ClFN10O9S/c1-33(2)49(56(75)69-31-40(72)27-45(69)55(74)60-30-36-11-13-37(14-12-36)53-34(3)61-32-79-53)46-29-47(64-78-46)77-24-23-76-22-21-68(16-15-48(73)65(5)6)57-62-52-43(54(63-57)67-19-17-66(18-20-67)35(4)70)28-44(58)50(51(52)59)42-26-39(71)25-38-9-7-8-10-41(38)42/h7-14,25-26,28-29,32-33,40,45,49,71-72H,15-24,27,30-31H2,1-6H3,(H,60,74)/t40-,45+,49+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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 1119.72 g/mol, XLogP of 7.43, 20 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-[2-[2-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-[3-(dimethylamino)-3-oxopropyl]amino]ethoxy]ethoxy]-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 162472286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).