ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

C31H37N8O3+ — CID 171095659

About ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 171095659) has the molecular formula C31H37N8O3+ and a molecular weight of 569.69 g/mol. Its IUPAC name is ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
• PubChem CID: 171095659
• Molecular Formula: C31H37N8O3+
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.30
• IUPAC Name: ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
• SMILES: CC.COCCN1CC=[N+](c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3c2OC)CC1
• InChI: InChI=1S/C29H31N8O3.C2H6/c1-20-16-21(4-7-25(20)40-22-8-9-37-26(17-22)31-19-33-37)34-29-27-23(30-18-32-29)5-6-24(28(27)39-3)36-12-10-35(11-13-36)14-15-38-2;1-2/h4-9,12,16-19H,10-11,13-15H2,1-3H3,(H,30,32,34);1-2H3/q+1
• InChIKey: AUGYAKRQISEEPB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

The IUPAC name of ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 171095659) is ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

What is the SMILES notation for ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

The canonical SMILES for ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is CC.COCCN1CC=[N+](c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3c2OC)CC1.

What is the InChIKey of ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

The InChIKey is AUGYAKRQISEEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N8O3.C2H6/c1-20-16-21(4-7-25(20)40-22-8-9-37-26(17-22)31-19-33-37)34-29-27-23(30-18-32-29)5-6-24(28(27)39-3)36-12-10-35(11-13-36)14-15-38-2;1-2/h4-9,12,16-19H,10-11,13-15H2,1-3H3,(H,30,32,34);1-2H3/q+1;.

What are the key properties of ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 569.69 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 171095659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).