5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde

C29H34N8O2 — CID 144926715

About 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde

5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde (PubChem CID 144926715) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde
• PubChem CID: 144926715
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde
• SMILES: C=CCNc1c(C=O)c(N)nn1C.CNC(C)c1nc2cccc(C#CC(C)N)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C21H22N4O.C8H12N4O/c1-14(22)12-13-16-8-7-11-18-19(16)21(26)25(17-9-5-4-6-10-17)20(24-18)15(2)23-3;1-3-4-10-8-6(5-13)7(9)11-12(8)2/h4-11,14-15,23H,22H2,1-3H3;3,5,10H,1,4H2,2H3,(H2,9,11)
• InChIKey: ZZOYUFJGCGGEED-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 145.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde?

The IUPAC name of 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde (CID 144926715) is 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde.

What is the SMILES notation for 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde?

The canonical SMILES for 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde is C=CCNc1c(C=O)c(N)nn1C.CNC(C)c1nc2cccc(C#CC(C)N)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde?

The InChIKey is ZZOYUFJGCGGEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C8H12N4O/c1-14(22)12-13-16-8-7-11-18-19(16)21(26)25(17-9-5-4-6-10-17)20(24-18)15(2)23-3;1-3-4-10-8-6(5-13)7(9)11-12(8)2/h4-11,14-15,23H,22H2,1-3H3;3,5,10H,1,4H2,2H3,(H2,9,11).

What are the key properties of 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde?

5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde has a molecular weight of 526.65 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminobut-1-ynyl)-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one;3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carbaldehyde is sourced from PubChem (CID 144926715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).