(2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H70ClFN10O11S — CID 139578746

About (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139578746) has the molecular formula C60H70ClFN10O11S and a molecular weight of 1193.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139578746
• Molecular Formula: C60H70ClFN10O11S
• Molecular Weight: 1193.80 g/mol
• Exact Mass: 1192.46
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(OCCOCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(C)=O)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)no1)C(C)C
• InChI: InChI=1S/C60H70ClFN10O11S/c1-34(2)52(59(78)72-32-41(75)29-47(72)58(77)65-35(3)42-13-12-39(27-48(42)79-7)56-36(4)64-33-84-56)49-31-50(68-83-49)82-25-24-81-23-22-80-21-20-69(6)51(76)14-15-63-60-66-55-45(57(67-60)71-18-16-70(17-19-71)37(5)73)30-46(61)53(54(55)62)44-28-40(74)26-38-10-8-9-11-43(38)44/h8-13,26-28,30-31,33-35,41,47,52,74-75H,14-25,29,32H2,1-7H3,(H,65,77)(H,63,66,67)/t35-,41+,47-,52+/m0/s1
• InChIKey: ITWUHGHMMUWIHH-QHMSAXBCSA-N
• XLogP: 8.00
• TPSA: 247.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.80
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139578746) is (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(OCCOCCOCCN(C)C(=O)CCNc2nc(N3CCN(C(C)=O)CC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)no1)C(C)C.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ITWUHGHMMUWIHH-QHMSAXBCSA-N. The full InChI is InChI=1S/C60H70ClFN10O11S/c1-34(2)52(59(78)72-32-41(75)29-47(72)58(77)65-35(3)42-13-12-39(27-48(42)79-7)56-36(4)64-33-84-56)49-31-50(68-83-49)82-25-24-81-23-22-80-21-20-69(6)51(76)14-15-63-60-66-55-45(57(67-60)71-18-16-70(17-19-71)37(5)73)30-46(61)53(54(55)62)44-28-40(74)26-38-10-8-9-11-43(38)44/h8-13,26-28,30-31,33-35,41,47,52,74-75H,14-25,29,32H2,1-7H3,(H,65,77)(H,63,66,67)/t35-,41+,47-,52+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1193.80 g/mol, XLogP of 8.00, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139578746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).