3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

C30H31ClN6O3 — CID 69308879

About 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (PubChem CID 69308879) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
• PubChem CID: 69308879
• Molecular Formula: C30H31ClN6O3
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
• SMILES: C#CN(CCCOc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)c2cc1OC)CC(C)C
• InChI: InChI=1S/C30H31ClN6O3/c1-5-37(18-20(2)3)12-7-13-40-27-16-25-24(15-26(27)39-4)29(34-19-33-25)35-23-10-11-28(32-17-23)36-30(38)21-8-6-9-22(31)14-21/h1,6,8-11,14-17,19-20H,7,12-13,18H2,2-4H3,(H,32,36,38)(H,33,34,35)
• InChIKey: LHNYZKNQKFGRSD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (CID 69308879) is 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is C#CN(CCCOc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)c2cc1OC)CC(C)C.

What is the InChIKey of 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The InChIKey is LHNYZKNQKFGRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-5-37(18-20(2)3)12-7-13-40-27-16-25-24(15-26(27)39-4)29(34-19-33-25)35-23-10-11-28(32-17-23)36-30(38)21-8-6-9-22(31)14-21/h1,6,8-11,14-17,19-20H,7,12-13,18H2,2-4H3,(H,32,36,38)(H,33,34,35).

What are the key properties of 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?

3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide has a molecular weight of 559.07 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 69308879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).