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

C35H47FN8O4 — CID 56925203

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 56925203) has the molecular formula C35H47FN8O4 and a molecular weight of 662.81 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 56925203
• Molecular Formula: C35H47FN8O4
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.37
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C35H47FN8O4/c1-21(37-5)32(45)42-30(35(2,3)4)34(47)44-16-10-11-28(44)33(46)41-26-18-23-25(19-29(26)48-6)38-20-39-31(23)40-22-12-13-27(24(36)17-22)43-14-8-7-9-15-43/h12-13,17-21,28,30,37H,7-11,14-16H2,1-6H3,(H,41,46)(H,42,45)(H,38,39,40)/t21-,28-,30+/m0/s1
• InChIKey: WTHIWSGUTAYXIQ-ULPPEPQHSA-N
• XLogP: 4.58
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 56925203) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is WTHIWSGUTAYXIQ-ULPPEPQHSA-N. The full InChI is InChI=1S/C35H47FN8O4/c1-21(37-5)32(45)42-30(35(2,3)4)34(47)44-16-10-11-28(44)33(46)41-26-18-23-25(19-29(26)48-6)38-20-39-31(23)40-22-12-13-27(24(36)17-22)43-14-8-7-9-15-43/h12-13,17-21,28,30,37H,7-11,14-16H2,1-6H3,(H,41,46)(H,42,45)(H,38,39,40)/t21-,28-,30+/m0/s1.

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 662.81 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56925203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).