6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide

C23H25ClFN7O3 — CID 91163422

About 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide

6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide (PubChem CID 91163422) has the molecular formula C23H25ClFN7O3 and a molecular weight of 501.95 g/mol. Its IUPAC name is 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide.

Molecular Properties

• Compound Name: 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide
• PubChem CID: 91163422
• Molecular Formula: C23H25ClFN7O3
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.17
• IUPAC Name: 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide
• SMILES: CCCNC(=O)N1CC2C3(COCC3C2(N)Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)C1
• InChI: InChI=1S/C23H25ClFN7O3/c1-2-5-28-21(33)32-8-16-22(10-32)11-34-9-17(22)23(16,27)35-20-18(25)19(29-12-30-20)31-15-4-3-13(7-26)6-14(15)24/h3-4,6,12,16-17H,2,5,8-11,27H2,1H3,(H,28,33)(H,29,30,31)
• InChIKey: FXONNUCQWFNFEM-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide?

The IUPAC name of 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide (CID 91163422) is 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide.

What is the SMILES notation for 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide?

The canonical SMILES for 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide is CCCNC(=O)N1CC2C3(COCC3C2(N)Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)C1.

What is the InChIKey of 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide?

The InChIKey is FXONNUCQWFNFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O3/c1-2-5-28-21(33)32-8-16-22(10-32)11-34-9-17(22)23(16,27)35-20-18(25)19(29-12-30-20)31-15-4-3-13(7-26)6-14(15)24/h3-4,6,12,16-17H,2,5,8-11,27H2,1H3,(H,28,33)(H,29,30,31).

What are the key properties of 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide?

6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-6-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-N-propyl-3-oxa-9-azatricyclo[5.3.0.01,5]decane-9-carboxamide is sourced from PubChem (CID 91163422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).