2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide

C31H36N6O3S — CID 145495741

About 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide

2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide (PubChem CID 145495741) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
• PubChem CID: 145495741
• Molecular Formula: C31H36N6O3S
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.26
• IUPAC Name: 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
• SMILES: CCCN(CC(=O)Nc1cccc(SNc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1)CC1CC1
• InChI: InChI=1S/C31H36N6O3S/c1-4-14-37(19-21-12-13-21)20-29(38)32-22-8-7-9-26(17-22)41-36-31-30(34-27-10-5-6-11-28(27)35-31)33-23-15-24(39-2)18-25(16-23)40-3/h5-11,15-18,21H,4,12-14,19-20H2,1-3H3,(H,32,38)(H,33,34)(H,35,36)
• InChIKey: GFPUBBMIOOWTRR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

The IUPAC name of 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide (CID 145495741) is 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide.

What is the SMILES notation for 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

The canonical SMILES for 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide is CCCN(CC(=O)Nc1cccc(SNc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1)CC1CC1.

What is the InChIKey of 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

The InChIKey is GFPUBBMIOOWTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-4-14-37(19-21-12-13-21)20-29(38)32-22-8-7-9-26(17-22)41-36-31-30(34-27-10-5-6-11-28(27)35-31)33-23-15-24(39-2)18-25(16-23)40-3/h5-11,15-18,21H,4,12-14,19-20H2,1-3H3,(H,32,38)(H,33,34)(H,35,36).

What are the key properties of 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide has a molecular weight of 572.74 g/mol, XLogP of 6.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide is sourced from PubChem (CID 145495741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).