N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H26FN5O3 — CID 56645141

About N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56645141) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 56645141
• Molecular Formula: C27H26FN5O3
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.20
• IUPAC Name: N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)nc3ccoc23)c1
• InChI: InChI=1S/C27H26FN5O3/c1-3-24(34)29-18-5-4-6-20(15-18)36-26-25-23(11-14-35-25)31-27(32-26)30-19-7-8-21(22(28)16-19)17-9-12-33(2)13-10-17/h3-8,11,14-17H,1,9-10,12-13H2,2H3,(H,29,34)(H,30,31,32)
• InChIKey: NMQNTFXWODVNPS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 56645141) is N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)nc3ccoc23)c1.

What is the InChIKey of N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is NMQNTFXWODVNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-3-24(34)29-18-5-4-6-20(15-18)36-26-25-23(11-14-35-25)31-27(32-26)30-19-7-8-21(22(28)16-19)17-9-12-33(2)13-10-17/h3-8,11,14-17H,1,9-10,12-13H2,2H3,(H,29,34)(H,30,31,32).

What are the key properties of N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 487.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]furo[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56645141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).