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

C30H37BrClN7O4 — CID 66608637

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

(2S)-N-[4-(4-bromo-2-chloroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66608637) has the molecular formula C30H37BrClN7O4 and a molecular weight of 675.03 g/mol. Its IUPAC name is (2S)-N-[4-(4-bromo-2-chloroanilino)-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-2-chloroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 66608637
• Molecular Formula: C30H37BrClN7O4
• Molecular Weight: 675.03 g/mol
• Exact Mass: 673.18
• IUPAC Name: (2S)-N-[4-(4-bromo-2-chloroanilino)-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)cc3Cl)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C30H37BrClN7O4/c1-16(33-5)27(40)38-25(30(2,3)4)29(42)39(28(41)21-8-7-11-34-21)23-13-18-22(14-24(23)43-6)35-15-36-26(18)37-20-10-9-17(31)12-19(20)32/h9-10,12-16,21,25,33-34H,7-8,11H2,1-6H3,(H,38,40)(H,35,36,37)/t16-,21-,25+/m0/s1
• InChIKey: NROAUYRPXLZLRV-WZSOFCAESA-N
• XLogP: 4.55
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-bromo-2-chloroanilino)-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-2-chloroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66608637) is (2S)-N-[4-(4-bromo-2-chloroanilino)-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-2-chloroanilino)-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-2-chloroanilino)-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)cc3Cl)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is NROAUYRPXLZLRV-WZSOFCAESA-N. The full InChI is InChI=1S/C30H37BrClN7O4/c1-16(33-5)27(40)38-25(30(2,3)4)29(42)39(28(41)21-8-7-11-34-21)23-13-18-22(14-24(23)43-6)35-15-36-26(18)37-20-10-9-17(31)12-19(20)32/h9-10,12-16,21,25,33-34H,7-8,11H2,1-6H3,(H,38,40)(H,35,36,37)/t16-,21-,25+/m0/s1.

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

(2S)-N-[4-(4-bromo-2-chloroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 675.03 g/mol, XLogP of 4.55, 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-2-chloroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66608637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).