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

C29H37ClN8O4 — CID 140610807

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

N-[4-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140610807) has the molecular formula C29H37ClN8O4 and a molecular weight of 597.12 g/mol. Its IUPAC name is N-[4-[(2-chloro-3-pyridinyl)amino]-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-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 140610807
• Molecular Formula: C29H37ClN8O4
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[4-[(2-chloro-3-pyridinyl)amino]-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(Nc3cccnc3Cl)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C29H37ClN8O4/c1-16(31-5)26(39)37-23(29(2,3)4)28(41)38-12-8-10-21(38)27(40)36-20-13-17-19(14-22(20)42-6)33-15-34-25(17)35-18-9-7-11-32-24(18)30/h7,9,11,13-16,21,23,31H,8,10,12H2,1-6H3,(H,36,40)(H,37,39)(H,33,34,35)/t16-,21?,23+/m0/s1
• InChIKey: ZNYVUFJZFIPSJK-QQBDXIIHSA-N
• XLogP: 3.50
• TPSA: 150.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-3-pyridinyl)amino]-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-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 140610807) is N-[4-[(2-chloro-3-pyridinyl)amino]-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-[(2-chloro-3-pyridinyl)amino]-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-[(2-chloro-3-pyridinyl)amino]-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(Nc3cccnc3Cl)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is ZNYVUFJZFIPSJK-QQBDXIIHSA-N. The full InChI is InChI=1S/C29H37ClN8O4/c1-16(31-5)26(39)37-23(29(2,3)4)28(41)38-12-8-10-21(38)27(40)36-20-13-17-19(14-22(20)42-6)33-15-34-25(17)35-18-9-7-11-32-24(18)30/h7,9,11,13-16,21,23,31H,8,10,12H2,1-6H3,(H,36,40)(H,37,39)(H,33,34,35)/t16-,21?,23+/m0/s1.

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

N-[4-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 597.12 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140610807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).