N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide

C31H38FN5O3 — CID 174371155

About N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide

N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide (PubChem CID 174371155) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 174371155
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1c(Oc2ccnc3ccc(OC4CCN(C)CC4)cc23)ccc(CC(=O)NC(=CN)/C=N/C(C)(C)C)c1F
• InChI: InChI=1S/C31H38FN5O3/c1-20-27(9-6-21(30(20)32)16-29(38)36-22(18-33)19-35-31(2,3)4)40-28-10-13-34-26-8-7-24(17-25(26)28)39-23-11-14-37(5)15-12-23/h6-10,13,17-19,23H,11-12,14-16,33H2,1-5H3,(H,36,38)/b22-18?,35-19+
• InChIKey: ARFHQJZYHARHKV-GOUPOEMASA-N
• XLogP: 5.28
• TPSA: 102.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide (CID 174371155) is N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide is Cc1c(Oc2ccnc3ccc(OC4CCN(C)CC4)cc23)ccc(CC(=O)NC(=CN)/C=N/C(C)(C)C)c1F.

What is the InChIKey of N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is ARFHQJZYHARHKV-GOUPOEMASA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-20-27(9-6-21(30(20)32)16-29(38)36-22(18-33)19-35-31(2,3)4)40-28-10-13-34-26-8-7-24(17-25(26)28)39-23-11-14-37(5)15-12-23/h6-10,13,17-19,23H,11-12,14-16,33H2,1-5H3,(H,36,38)/b22-18?,35-19+.

What are the key properties of N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide?

N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 547.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 174371155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).