N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

C29H30N6O4 — CID 154455968

About N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (PubChem CID 154455968) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
• PubChem CID: 154455968
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
• SMILES: C#CCN(CCO)CCCOc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)nc3)c2cc1OC
• InChI: InChI=1S/C29H30N6O4/c1-3-12-35(14-15-36)13-7-16-39-26-18-24-23(17-25(26)38-2)28(32-20-31-24)33-22-10-11-27(30-19-22)34-29(37)21-8-5-4-6-9-21/h1,4-6,8-11,17-20,36H,7,12-16H2,2H3,(H,30,34,37)(H,31,32,33)
• InChIKey: AETQPTOCCCSNSM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (CID 154455968) is N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is C#CCN(CCO)CCCOc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)nc3)c2cc1OC.

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

The InChIKey is AETQPTOCCCSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-3-12-35(14-15-36)13-7-16-39-26-18-24-23(17-25(26)38-2)28(32-20-31-24)33-22-10-11-27(30-19-22)34-29(37)21-8-5-4-6-9-21/h1,4-6,8-11,17-20,36H,7,12-16H2,2H3,(H,30,34,37)(H,31,32,33).

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

N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide has a molecular weight of 526.60 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 154455968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).