N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide

C26H34N8O3S — CID 91451499

About N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide

N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide (PubChem CID 91451499) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide.

Molecular Properties

• Compound Name: N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide
• PubChem CID: 91451499
• Molecular Formula: C26H34N8O3S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide
• SMILES: COc1cc2c(N3CCN(N(C=S)Cc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCOCC1
• InChI: InChI=1S/C26H34N8O3S/c1-20-15-28-21(16-27-20)17-34(19-38)33-5-3-32(4-6-33)26-22-13-24(35-2)25(14-23(22)29-18-30-26)37-12-9-31-7-10-36-11-8-31/h13-16,18-19H,3-12,17H2,1-2H3
• InChIKey: PTIVYKFNAFOVIM-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 92.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide?

The IUPAC name of N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide (CID 91451499) is N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide.

What is the SMILES notation for N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide?

The canonical SMILES for N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide is COc1cc2c(N3CCN(N(C=S)Cc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCOCC1.

What is the InChIKey of N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide?

The InChIKey is PTIVYKFNAFOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-20-15-28-21(16-27-20)17-34(19-38)33-5-3-32(4-6-33)26-22-13-24(35-2)25(14-23(22)29-18-30-26)37-12-9-31-7-10-36-11-8-31/h13-16,18-19H,3-12,17H2,1-2H3.

What are the key properties of N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide?

N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide has a molecular weight of 538.68 g/mol, XLogP of 1.94, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanethioamide is sourced from PubChem (CID 91451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).