(2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H69ClFN11O7S — CID 175103239

About (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175103239) has the molecular formula C56H69ClFN11O7S and a molecular weight of 1094.76 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-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-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175103239
• Molecular Formula: C56H69ClFN11O7S
• Molecular Weight: 1094.76 g/mol
• Exact Mass: 1093.48
• IUPAC Name: (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-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)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1
• InChI: InChI=1S/C56H69ClFN11O7S/c1-35-51(77-34-62-35)37-14-12-36(13-15-37)31-59-54(74)46-28-40(70)32-69(46)55(75)52(56(2,3)4)65-49(72)9-6-7-11-50(73)68-25-23-67(24-26-68)39-18-21-66(22-19-39)20-8-10-48(71)64-45-29-41-44(30-47(45)76-5)60-33-61-53(41)63-38-16-17-43(58)42(57)27-38/h8,10,12-17,27,29-30,33-34,39-40,46,52,70H,6-7,9,11,18-26,28,31-32H2,1-5H3,(H,59,74)(H,64,71)(H,65,72)(H,60,61,63)/b10-8+/t40-,46+,52?/m1/s1
• InChIKey: DCEPRXCBESKPTI-VRGWHXPVSA-N
• XLogP: 7.08
• TPSA: 214.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.76
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-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-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175103239) is (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-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-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-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-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-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)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1.

What is the InChIKey of (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DCEPRXCBESKPTI-VRGWHXPVSA-N. The full InChI is InChI=1S/C56H69ClFN11O7S/c1-35-51(77-34-62-35)37-14-12-36(13-15-37)31-59-54(74)46-28-40(70)32-69(46)55(75)52(56(2,3)4)65-49(72)9-6-7-11-50(73)68-25-23-67(24-26-68)39-18-21-66(22-19-39)20-8-10-48(71)64-45-29-41-44(30-47(45)76-5)60-33-61-53(41)63-38-16-17-43(58)42(57)27-38/h8,10,12-17,27,29-30,33-34,39-40,46,52,70H,6-7,9,11,18-26,28,31-32H2,1-5H3,(H,59,74)(H,64,71)(H,65,72)(H,60,61,63)/b10-8+/t40-,46+,52?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1094.76 g/mol, XLogP of 7.08, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[6-[4-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175103239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).