6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C25H36N8O2 — CID 165146448

About 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 165146448) has the molecular formula C25H36N8O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 165146448
• Molecular Formula: C25H36N8O2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.30
• IUPAC Name: 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(C)[nH]n3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C25H36N8O2/c1-18-15-23(30-29-18)27-24-19-16-21(34-3)22(35-14-6-9-32-7-4-5-8-32)17-20(19)26-25(28-24)33-12-10-31(2)11-13-33/h15-17H,4-14H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: VDHSEZUWUOVZAQ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 165146448) is 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cc(C)[nH]n3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is VDHSEZUWUOVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O2/c1-18-15-23(30-29-18)27-24-19-16-21(34-3)22(35-14-6-9-32-7-4-5-8-32)17-20(19)26-25(28-24)33-12-10-31(2)11-13-33/h15-17H,4-14H2,1-3H3,(H2,26,27,28,29,30).

What are the key properties of 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 480.62 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 165146448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).