9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride

C23H22ClN5O3 — CID 66935263

About 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride

9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride (PubChem CID 66935263) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride.

Molecular Properties

• Compound Name: 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride
• PubChem CID: 66935263
• Molecular Formula: C23H22ClN5O3
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.14
• IUPAC Name: 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride
• SMILES: COc1ccc(Nc2ncc3c(n2)-c2ccc(C#CCN)cc2NC(=O)C3)cc1OC.Cl
• InChI: InChI=1S/C23H21N5O3.ClH/c1-30-19-8-6-16(12-20(19)31-2)26-23-25-13-15-11-21(29)27-18-10-14(4-3-9-24)5-7-17(18)22(15)28-23;/h5-8,10,12-13H,9,11,24H2,1-2H3,(H,27,29)(H,25,26,28);1H
• InChIKey: RAPPAXDKJZPXAS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride?

The IUPAC name of 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride (CID 66935263) is 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride.

What is the SMILES notation for 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride?

The canonical SMILES for 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride is COc1ccc(Nc2ncc3c(n2)-c2ccc(C#CCN)cc2NC(=O)C3)cc1OC.Cl.

What is the InChIKey of 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride?

The InChIKey is RAPPAXDKJZPXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3.ClH/c1-30-19-8-6-16(12-20(19)31-2)26-23-25-13-15-11-21(29)27-18-10-14(4-3-9-24)5-7-17(18)22(15)28-23;/h5-8,10,12-13H,9,11,24H2,1-2H3,(H,27,29)(H,25,26,28);1H.

What are the key properties of 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride?

9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride has a molecular weight of 451.91 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride is sourced from PubChem (CID 66935263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).