6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol

C26H30F3N5O5 — CID 91223404

About 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol

6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol (PubChem CID 91223404) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol.

Molecular Properties

• Compound Name: 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
• PubChem CID: 91223404
• Molecular Formula: C26H30F3N5O5
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.22
• IUPAC Name: 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
• SMILES: CCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(NC23CCC4C(O)C42OC(C)(C)O3)n1
• InChI: InChI=1S/C26H30F3N5O5/c1-5-36-9-8-30-22-32-13(2)19(16-10-14-11-18(26(27,28)29)31-12-17(14)37-16)21(33-22)34-24-7-6-15-20(35)25(15,24)39-23(3,4)38-24/h10-12,15,20,35H,5-9H2,1-4H3,(H2,30,32,33,34)
• InChIKey: AMRLGYQJZVKOKJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 123.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

The IUPAC name of 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol (CID 91223404) is 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol.

What is the SMILES notation for 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

The canonical SMILES for 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol is CCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(NC23CCC4C(O)C42OC(C)(C)O3)n1.

What is the InChIKey of 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

The InChIKey is AMRLGYQJZVKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c1-5-36-9-8-30-22-32-13(2)19(16-10-14-11-18(26(27,28)29)31-12-17(14)37-16)21(33-22)34-24-7-6-15-20(35)25(15,24)39-23(3,4)38-24/h10-12,15,20,35H,5-9H2,1-4H3,(H2,30,32,33,34).

What are the key properties of 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol?

6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol has a molecular weight of 549.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol is sourced from PubChem (CID 91223404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).