(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C32H43Cl2F2N7O4 — CID 66612421

About (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66612421) has the molecular formula C32H43Cl2F2N7O4 and a molecular weight of 698.64 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 66612421
• Molecular Formula: C32H43Cl2F2N7O4
• Molecular Weight: 698.64 g/mol
• Exact Mass: 697.27
• IUPAC Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CN[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl
• InChI: InChI=1S/C32H42ClF2N7O4.ClH/c1-18(36-5)16-37-28(32(2,3)4)31(44)42-11-7-8-24(42)30(43)41-23-14-19-22(15-25(23)46-13-12-45-6)38-17-39-29(19)40-21-10-9-20(34)26(33)27(21)35;/h9-10,14-15,17-18,24,28,36-37H,7-8,11-13,16H2,1-6H3,(H,41,43)(H,38,39,40);1H/t18-,24-,28+;/m0./s1
• InChIKey: OUNGECIKNLJQGA-SMIQUJNKSA-N
• XLogP: 5.29
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
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-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 66612421) is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl.

What is the InChIKey of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is OUNGECIKNLJQGA-SMIQUJNKSA-N. The full InChI is InChI=1S/C32H42ClF2N7O4.ClH/c1-18(36-5)16-37-28(32(2,3)4)31(44)42-11-7-8-24(42)30(43)41-23-14-19-22(15-25(23)46-13-12-45-6)38-17-39-29(19)40-21-10-9-20(34)26(33)27(21)35;/h9-10,14-15,17-18,24,28,36-37H,7-8,11-13,16H2,1-6H3,(H,41,43)(H,38,39,40);1H/t18-,24-,28+;/m0./s1.

What are the key properties of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 698.64 g/mol, XLogP of 5.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66612421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).