N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C27H41N7O — CID 162761754

About N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 162761754) has the molecular formula C27H41N7O and a molecular weight of 479.67 g/mol. Its IUPAC name is N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 162761754
• Molecular Formula: C27H41N7O
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.34
• IUPAC Name: N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: COc1cc2c(NCCN(C)C)nc(N3CCCN(C)CC3)nc2cc1C#CCCN1CCCC1
• InChI: InChI=1S/C27H41N7O/c1-31(2)17-11-28-26-23-21-25(35-4)22(10-5-6-13-33-14-7-8-15-33)20-24(23)29-27(30-26)34-16-9-12-32(3)18-19-34/h20-21H,6-9,11-19H2,1-4H3,(H,28,29,30)
• InChIKey: WDUIMJIFLBYXFE-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 60.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 162761754) is N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is COc1cc2c(NCCN(C)C)nc(N3CCCN(C)CC3)nc2cc1C#CCCN1CCCC1.

What is the InChIKey of N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is WDUIMJIFLBYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O/c1-31(2)17-11-28-26-23-21-25(35-4)22(10-5-6-13-33-14-7-8-15-33)20-24(23)29-27(30-26)34-16-9-12-32(3)18-19-34/h20-21H,6-9,11-19H2,1-4H3,(H,28,29,30).

What are the key properties of N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?

N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 479.67 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 162761754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).