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

C26H36N6O2 — CID 171735620

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

2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 171735620) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 171735620
• Molecular Formula: C26H36N6O2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.29
• IUPAC Name: 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(C)[nH]n3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C26H36N6O2/c1-18-15-24(31-30-18)28-26-20-16-22(33-2)23(34-14-8-13-32-11-6-7-12-32)17-21(20)27-25(29-26)19-9-4-3-5-10-19/h15-17,19H,3-14H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: VCBKDIOFIJEIKJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 171735620) is 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

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

The canonical SMILES for 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3cc(C)[nH]n3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1.

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

The InChIKey is VCBKDIOFIJEIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-18-15-24(31-30-18)28-26-20-16-22(33-2)23(34-14-8-13-32-11-6-7-12-32)17-21(20)27-25(29-26)19-9-4-3-5-10-19/h15-17,19H,3-14H2,1-2H3,(H2,27,28,29,30,31).

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

2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 464.61 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 171735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).