(2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C75H76ClF2N15O11S — CID 166628148

About (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166628148) has the molecular formula C75H76ClF2N15O11S and a molecular weight of 1469.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-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-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166628148
• Molecular Formula: C75H76ClF2N15O11S
• Molecular Weight: 1469.04 g/mol
• Exact Mass: 1467.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C75H76ClF2N15O11S/c1-43-67(105-42-82-43)47-17-12-45(13-18-47)36-79-71(98)62-33-50(94)38-93(62)74(101)68(75(2,3)4)85-65(95)11-8-24-92-37-49(86-89-92)39-103-51-20-14-44(15-21-51)30-61(84-66(96)40-104-64-34-55-59(35-63(64)102-5)80-41-81-69(55)83-48-19-23-58(78)56(76)32-48)73(100)91-27-25-90(26-28-91)72(99)54-29-46(16-22-57(54)77)31-60-52-9-6-7-10-53(52)70(97)88-87-60/h6-7,9-10,12-23,29,32,34-35,37,41-42,50,61-62,68,94H,8,11,24-28,30-31,33,36,38-40H2,1-5H3,(H,79,98)(H,84,96)(H,85,95)(H,88,97)(H,80,81,83)/t50-,61?,62+,68-/m1/s1
• InChIKey: IEMPSULDOXSOOG-CYGBDDFMSA-N
• XLogP: 8.42
• TPSA: 323.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.04
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-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-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166628148) is (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-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-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-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-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IEMPSULDOXSOOG-CYGBDDFMSA-N. The full InChI is InChI=1S/C75H76ClF2N15O11S/c1-43-67(105-42-82-43)47-17-12-45(13-18-47)36-79-71(98)62-33-50(94)38-93(62)74(101)68(75(2,3)4)85-65(95)11-8-24-92-37-49(86-89-92)39-103-51-20-14-44(15-21-51)30-61(84-66(96)40-104-64-34-55-59(35-63(64)102-5)80-41-81-69(55)83-48-19-23-58(78)56(76)32-48)73(100)91-27-25-90(26-28-91)72(99)54-29-46(16-22-57(54)77)31-60-52-9-6-7-10-53(52)70(97)88-87-60/h6-7,9-10,12-23,29,32,34-35,37,41-42,50,61-62,68,94H,8,11,24-28,30-31,33,36,38-40H2,1-5H3,(H,79,98)(H,84,96)(H,85,95)(H,88,97)(H,80,81,83)/t50-,61?,62+,68-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1469.04 g/mol, XLogP of 8.42, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[2-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyacetyl]amino]-3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166628148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).