[5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol

C23H23FN4O2 — CID 66759494

About [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol

[5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol (PubChem CID 66759494) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol.

Molecular Properties

• Compound Name: [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol
• PubChem CID: 66759494
• Molecular Formula: C23H23FN4O2
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.18
• IUPAC Name: [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol
• SMILES: CC(C)(C)c1cccc(Nc2nc(Nc3ccc4c(c3)CC(=CO)O4)ncc2F)c1
• InChI: InChI=1S/C23H23FN4O2/c1-23(2,3)15-5-4-6-16(11-15)26-21-19(24)12-25-22(28-21)27-17-7-8-20-14(9-17)10-18(13-29)30-20/h4-9,11-13,29H,10H2,1-3H3,(H2,25,26,27,28)
• InChIKey: AWKSVEGTJGXBBI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol?

The IUPAC name of [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol (CID 66759494) is [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol.

What is the SMILES notation for [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol?

The canonical SMILES for [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol is CC(C)(C)c1cccc(Nc2nc(Nc3ccc4c(c3)CC(=CO)O4)ncc2F)c1.

What is the InChIKey of [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol?

The InChIKey is AWKSVEGTJGXBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-23(2,3)15-5-4-6-16(11-15)26-21-19(24)12-25-22(28-21)27-17-7-8-20-14(9-17)10-18(13-29)30-20/h4-9,11-13,29H,10H2,1-3H3,(H2,25,26,27,28).

What are the key properties of [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol?

[5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol has a molecular weight of 406.46 g/mol, XLogP of 5.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol is sourced from PubChem (CID 66759494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).