N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C30H38BrClFN7O4 — CID 140610770

About N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 140610770) has the molecular formula C30H38BrClFN7O4 and a molecular weight of 695.03 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 140610770
• Molecular Formula: C30H38BrClFN7O4
• Molecular Weight: 695.03 g/mol
• Exact Mass: 693.18
• IUPAC Name: N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC)C(C)(C)C.Cl
• InChI: InChI=1S/C30H37BrFN7O4.ClH/c1-16(33-5)27(40)38-25(30(2,3)4)29(42)39-11-7-8-23(39)28(41)37-22-13-18-21(14-24(22)43-6)34-15-35-26(18)36-20-10-9-17(31)12-19(20)32;/h9-10,12-16,23,25,33H,7-8,11H2,1-6H3,(H,37,41)(H,38,40)(H,34,35,36);1H/t16-,23?,25+;/m0./s1
• InChIKey: FGKWZPIOFAUELR-GPBGNHOWSA-N
• XLogP: 4.77
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 140610770) is N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC)C(C)(C)C.Cl.

What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is FGKWZPIOFAUELR-GPBGNHOWSA-N. The full InChI is InChI=1S/C30H37BrFN7O4.ClH/c1-16(33-5)27(40)38-25(30(2,3)4)29(42)39-11-7-8-23(39)28(41)37-22-13-18-21(14-24(22)43-6)34-15-35-26(18)36-20-10-9-17(31)12-19(20)32;/h9-10,12-16,23,25,33H,7-8,11H2,1-6H3,(H,37,41)(H,38,40)(H,34,35,36);1H/t16-,23?,25+;/m0./s1.

What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?

N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 695.03 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140610770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).