6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

C45H48N14O4 — CID 123490303

About 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 123490303) has the molecular formula C45H48N14O4 and a molecular weight of 848.97 g/mol. Its IUPAC name is 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
• PubChem CID: 123490303
• Molecular Formula: C45H48N14O4
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.40
• IUPAC Name: 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
• SMILES: CCOc1nc(N)cc(Oc2ccc(-c3nc(N=C4C=C(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cc(C)cc(C)c8)n[nH]7)cc6)n5)C(C)CC4C)n[nH]3)cc2)n1
• InChI: InChI=1S/C45H48N14O4/c1-6-60-44-50-36(46)23-38(52-44)62-33-15-11-30(12-16-33)41-55-43(59-57-41)49-35-22-31(27(4)21-28(35)5)8-7-17-61-45-51-37(47)24-39(53-45)63-34-13-9-29(10-14-34)40-54-42(58-56-40)48-32-19-25(2)18-26(3)20-32/h9-16,18-20,22-24,27-28H,6-8,17,21H2,1-5H3,(H2,46,50,52)(H2,47,51,53)(H,55,57,59)(H2,48,54,56,58)
• InChIKey: ONBJKELNXKURDK-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 248.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

The IUPAC name of 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 123490303) is 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

What is the SMILES notation for 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

The canonical SMILES for 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(N=C4C=C(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cc(C)cc(C)c8)n[nH]7)cc6)n5)C(C)CC4C)n[nH]3)cc2)n1.

What is the InChIKey of 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

The InChIKey is ONBJKELNXKURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N14O4/c1-6-60-44-50-36(46)23-38(52-44)62-33-15-11-30(12-16-33)41-55-43(59-57-41)49-35-22-31(27(4)21-28(35)5)8-7-17-61-45-51-37(47)24-39(53-45)63-34-13-9-29(10-14-34)40-54-42(58-56-40)48-32-19-25(2)18-26(3)20-32/h9-16,18-20,22-24,27-28H,6-8,17,21H2,1-5H3,(H2,46,50,52)(H2,47,51,53)(H,55,57,59)(H2,48,54,56,58).

What are the key properties of 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 848.97 g/mol, XLogP of 8.88, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[3-[3-[4-amino-6-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4,6-dimethylcyclohex-2-en-1-ylidene]amino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 123490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).