(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride

C33H42Cl2F2N6O5 — CID 158365927

About (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 158365927) has the molecular formula C33H42Cl2F2N6O5 and a molecular weight of 711.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 158365927
• Molecular Formula: C33H42Cl2F2N6O5
• Molecular Weight: 711.64 g/mol
• Exact Mass: 710.26
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl
• InChI: InChI=1S/C33H41ClF2N6O5.ClH/c1-18(37-5)31(44)41-29(33(2,3)4)32(45)42-11-7-8-24(42)25(43)15-19-14-20-23(16-26(19)47-13-12-46-6)38-17-39-30(20)40-22-10-9-21(35)27(34)28(22)36;/h9-10,14,16-18,24,29,37H,7-8,11-13,15H2,1-6H3,(H,41,44)(H,38,39,40);1H/t18-,24-,29+;/m0./s1
• InChIKey: JPWNEONYEKVKDB-YRJHZTLXSA-N
• XLogP: 4.99
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (CID 158365927) is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is JPWNEONYEKVKDB-YRJHZTLXSA-N. The full InChI is InChI=1S/C33H41ClF2N6O5.ClH/c1-18(37-5)31(44)41-29(33(2,3)4)32(45)42-11-7-8-24(42)25(43)15-19-14-20-23(16-26(19)47-13-12-46-6)38-17-39-30(20)40-22-10-9-21(35)27(34)28(22)36;/h9-10,14,16-18,24,29,37H,7-8,11-13,15H2,1-6H3,(H,41,44)(H,38,39,40);1H/t18-,24-,29+;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?

(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 711.64 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 158365927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).