N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C36H44Cl2N8O5 — CID 140610749

About N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 140610749) has the molecular formula C36H44Cl2N8O5 and a molecular weight of 739.71 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 140610749
• Molecular Formula: C36H44Cl2N8O5
• Molecular Weight: 739.71 g/mol
• Exact Mass: 738.28
• IUPAC Name: N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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(Oc4ccc(C)nc4)c(Cl)c3)ncnc2cc1OC)C(C)(C)C.Cl
• InChI: InChI=1S/C36H43ClN8O5.ClH/c1-20-10-12-23(18-39-20)50-29-13-11-22(15-25(29)37)42-32-24-16-27(30(49-7)17-26(24)40-19-41-32)43-34(47)28-9-8-14-45(28)35(48)31(36(3,4)5)44-33(46)21(2)38-6;/h10-13,15-19,21,28,31,38H,8-9,14H2,1-7H3,(H,43,47)(H,44,46)(H,40,41,42);1H/t21-,28?,31+;/m0./s1
• InChIKey: BIMCSYBWWZMQIG-OMAJQCGOSA-N
• XLogP: 6.02
• TPSA: 159.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 140610749) is N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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(Oc4ccc(C)nc4)c(Cl)c3)ncnc2cc1OC)C(C)(C)C.Cl.

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

The InChIKey is BIMCSYBWWZMQIG-OMAJQCGOSA-N. The full InChI is InChI=1S/C36H43ClN8O5.ClH/c1-20-10-12-23(18-39-20)50-29-13-11-22(15-25(29)37)42-32-24-16-27(30(49-7)17-26(24)40-19-41-32)43-34(47)28-9-8-14-45(28)35(48)31(36(3,4)5)44-33(46)21(2)38-6;/h10-13,15-19,21,28,31,38H,8-9,14H2,1-7H3,(H,43,47)(H,44,46)(H,40,41,42);1H/t21-,28?,31+;/m0./s1.

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

N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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 739.71 g/mol, XLogP of 6.02, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-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 140610749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).