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

C30H36BrClFN7O4 — CID 140610781

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

N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140610781) has the molecular formula C30H36BrClFN7O4 and a molecular weight of 693.02 g/mol. Its IUPAC name is N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 140610781
• Molecular Formula: C30H36BrClFN7O4
• Molecular Weight: 693.02 g/mol
• Exact Mass: 691.17
• IUPAC Name: N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C30H36BrClFN7O4/c1-15(34-5)27(41)39-25(30(2,3)4)29(43)40-11-7-8-21(40)28(42)38-20-12-16-19(13-22(20)44-6)35-14-36-26(16)37-18-10-9-17(31)23(32)24(18)33/h9-10,12-15,21,25,34H,7-8,11H2,1-6H3,(H,38,42)(H,39,41)(H,35,36,37)/t15-,21?,25+/m0/s1
• InChIKey: UCBHMNGQYYGPTD-UWRZYQEDSA-N
• XLogP: 5.01
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.02
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 140610781) is N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is UCBHMNGQYYGPTD-UWRZYQEDSA-N. The full InChI is InChI=1S/C30H36BrClFN7O4/c1-15(34-5)27(41)39-25(30(2,3)4)29(43)40-11-7-8-21(40)28(42)38-20-12-16-19(13-22(20)44-6)35-14-36-26(16)37-18-10-9-17(31)23(32)24(18)33/h9-10,12-15,21,25,34H,7-8,11H2,1-6H3,(H,38,42)(H,39,41)(H,35,36,37)/t15-,21?,25+/m0/s1.

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

N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 693.02 g/mol, XLogP of 5.01, 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-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140610781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).