(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide

C54H60Cl2F2N12O8S — CID 170673609

About (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide (PubChem CID 170673609) has the molecular formula C54H60Cl2F2N12O8S and a molecular weight of 1146.12 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide
• PubChem CID: 170673609
• Molecular Formula: C54H60Cl2F2N12O8S
• Molecular Weight: 1146.12 g/mol
• Exact Mass: 1144.37
• IUPAC Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide
• SMILES: C=C(CN1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC)C(=O)NCCNC(=O)CCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C54H60Cl2F2N12O8S/c1-30(28-69-18-6-7-42(69)53(74)66-40-25-36-39(26-43(40)78-24-21-75-5)62-29-63-50(36)65-38-13-12-37(57)47(56)48(38)58)52(73)61-16-15-59-44(71)14-19-76-22-23-77-20-17-60-45(72)27-41-51-68-67-33(4)70(51)54-46(31(2)32(3)79-54)49(64-41)34-8-10-35(55)11-9-34/h8-13,25-26,29,41-42H,1,6-7,14-24,27-28H2,2-5H3,(H,59,71)(H,60,72)(H,61,73)(H,66,74)(H,62,63,65)/t41-,42-/m0/s1
• InChIKey: JKIDVBXIUMUGDA-COCZKOEFSA-N
• XLogP: 7.26
• TPSA: 237.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.12
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide (CID 170673609) is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide is C=C(CN1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC)C(=O)NCCNC(=O)CCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide?

The InChIKey is JKIDVBXIUMUGDA-COCZKOEFSA-N. The full InChI is InChI=1S/C54H60Cl2F2N12O8S/c1-30(28-69-18-6-7-42(69)53(74)66-40-25-36-39(26-43(40)78-24-21-75-5)62-29-63-50(36)65-38-13-12-37(57)47(56)48(38)58)52(73)61-16-15-59-44(71)14-19-76-22-23-77-20-17-60-45(72)27-41-51-68-67-33(4)70(51)54-46(31(2)32(3)79-54)49(64-41)34-8-10-35(55)11-9-34/h8-13,25-26,29,41-42H,1,6-7,14-24,27-28H2,2-5H3,(H,59,71)(H,60,72)(H,61,73)(H,66,74)(H,62,63,65)/t41-,42-/m0/s1.

What are the key properties of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide has a molecular weight of 1146.12 g/mol, XLogP of 7.26, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[2-[2-[3-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]prop-2-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170673609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).