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

C30H37ClFN7O4 — CID 140610719

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

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140610719) has the molecular formula C30H37ClFN7O4 and a molecular weight of 614.12 g/mol. Its IUPAC name is N-[4-(3-chloro-4-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-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 140610719
• Molecular Formula: C30H37ClFN7O4
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[4-(3-chloro-4-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(F)c(Cl)c3)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C30H37ClFN7O4/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)36-17-9-10-20(32)19(31)12-17/h9-10,12-16,23,25,33H,7-8,11H2,1-6H3,(H,37,41)(H,38,40)(H,34,35,36)/t16-,23?,25+/m0/s1
• InChIKey: QPDUQLFQHKOOHR-XZVPQUDYSA-N
• XLogP: 4.24
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-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-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 140610719) is N-[4-(3-chloro-4-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-(3-chloro-4-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-(3-chloro-4-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(F)c(Cl)c3)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is QPDUQLFQHKOOHR-XZVPQUDYSA-N. The full InChI is InChI=1S/C30H37ClFN7O4/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)36-17-9-10-20(32)19(31)12-17/h9-10,12-16,23,25,33H,7-8,11H2,1-6H3,(H,37,41)(H,38,40)(H,34,35,36)/t16-,23?,25+/m0/s1.

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

N-[4-(3-chloro-4-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 614.12 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-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 140610719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).