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

C34H45ClN8O4 — CID 66608896

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

(2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66608896) has the molecular formula C34H45ClN8O4 and a molecular weight of 665.24 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 66608896
• Molecular Formula: C34H45ClN8O4
• Molecular Weight: 665.24 g/mol
• Exact Mass: 664.33
• IUPAC Name: (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-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)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(N4CCCC4)c(Cl)c3)ncnc2cc1OC
• InChI: InChI=1S/C34H45ClN8O4/c1-20(36-4)31(44)41-29(33(46)42-32(45)25-9-8-12-37-25)34(2,3)18-21-15-23-26(17-28(21)47-5)38-19-39-30(23)40-22-10-11-27(24(35)16-22)43-13-6-7-14-43/h10-11,15-17,19-20,25,29,36-37H,6-9,12-14,18H2,1-5H3,(H,41,44)(H,38,39,40)(H,42,45,46)/t20-,25-,29+/m0/s1
• InChIKey: CBRYXPGYWRIMLC-INOZPUMWSA-N
• XLogP: 3.69
• TPSA: 149.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.24
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66608896) is (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-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)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(N4CCCC4)c(Cl)c3)ncnc2cc1OC.

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

The InChIKey is CBRYXPGYWRIMLC-INOZPUMWSA-N. The full InChI is InChI=1S/C34H45ClN8O4/c1-20(36-4)31(44)41-29(33(46)42-32(45)25-9-8-12-37-25)34(2,3)18-21-15-23-26(17-28(21)47-5)38-19-39-30(23)40-22-10-11-27(24(35)16-22)43-13-6-7-14-43/h10-11,15-17,19-20,25,29,36-37H,6-9,12-14,18H2,1-5H3,(H,41,44)(H,38,39,40)(H,42,45,46)/t20-,25-,29+/m0/s1.

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

(2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 665.24 g/mol, XLogP of 3.69, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[4-(3-chloro-4-pyrrolidin-1-ylanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66608896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).