N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide

C27H27FN6O4 — CID 89241213

About N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide

N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide (PubChem CID 89241213) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
• PubChem CID: 89241213
• Molecular Formula: C27H27FN6O4
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
• SMILES: C=C(Nc1cc(C)on1)C(=O)Nc1ccc(Nc2ccnc3cc(OCC4(N)CC4)c(OC)cc23)c(F)c1
• InChI: InChI=1S/C27H27FN6O4/c1-15-10-25(34-38-15)31-16(2)26(35)32-17-4-5-21(19(28)11-17)33-20-6-9-30-22-13-24(23(36-3)12-18(20)22)37-14-27(29)7-8-27/h4-6,9-13H,2,7-8,14,29H2,1,3H3,(H,30,33)(H,31,34)(H,32,35)
• InChIKey: HVHQHWCVYGNRRP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 136.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?

The IUPAC name of N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide (CID 89241213) is N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide.

What is the SMILES notation for N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?

The canonical SMILES for N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide is C=C(Nc1cc(C)on1)C(=O)Nc1ccc(Nc2ccnc3cc(OCC4(N)CC4)c(OC)cc23)c(F)c1.

What is the InChIKey of N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?

The InChIKey is HVHQHWCVYGNRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-15-10-25(34-38-15)31-16(2)26(35)32-17-4-5-21(19(28)11-17)33-20-6-9-30-22-13-24(23(36-3)12-18(20)22)37-14-27(29)7-8-27/h4-6,9-13H,2,7-8,14,29H2,1,3H3,(H,30,33)(H,31,34)(H,32,35).

What are the key properties of N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?

N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide has a molecular weight of 518.55 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-3-fluorophenyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 89241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).