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

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

(2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66609341) has the molecular formula C30H36BrClFN7O4 and a molecular weight of 693.02 g/mol. Its IUPAC name is (2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID	66609341
Molecular Formula	C30H36BrClFN7O4
Molecular Weight	693.02 g/mol
Exact Mass	691.17
IUPAC Name	(2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(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)N(C(=O)[C@@H]1CCCN1)c1cc2c(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(28(42)19-8-7-11-35-19)21-12-16-20(13-22(21)44-6)36-14-37-26(16)38-18-10-9-17(31)23(32)24(18)33/h9-10,12-15,19,25,34-35H,7-8,11H2,1-6H3,(H,39,41)(H,36,37,38)/t15-,19-,25+/m0/s1
InChIKey	VYBYVNPPOLQQPT-AMBFMVRQSA-N
XLogP	4.69
TPSA	137.58 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66609341) is (2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(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)N(C(=O)[C@@H]1CCCN1)c1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C.

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

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

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

(2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(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 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66609341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).