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

C44H43FN14O4 — CID 123520102

IUPAC6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8ccc(F)c(C)c8C)n[nH]7)cc6)n5)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C44H43FN14O4/c1-5-60-43-50-35(46)22-37(52-43)62-30-15-11-28(12-16-30)39-54-41(58-56-39)48-33-10-6-8-27(26(33)4)9-7-21-61-44-51-36(47)23-38(53-44)63-31-17-13-29(14-18-31)40-55-42(59-57-40)49-34-20-19-32(45)24(2)25(34)3/h6,8,10-20,22-23H,5,7,9,21H2,1-4H3,(H2,46,50,52)(H2,47,51,53)(H2,48,54,56,58)(H2,49,55,57,59)
InChIKeyFEDAZHTYDGUZCC-UHFFFAOYSA-N
MW850.92 g/mol
LogP8.55
Rot. Bonds17

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

6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 123520102) has the molecular formula C44H43FN14O4 and a molecular weight of 850.92 g/mol. Its IUPAC name is 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
PubChem CID123520102
Molecular FormulaC44H43FN14O4
Molecular Weight850.92 g/mol
Exact Mass850.36
IUPAC Name6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8ccc(F)c(C)c8C)n[nH]7)cc6)n5)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C44H43FN14O4/c1-5-60-43-50-35(46)22-37(52-43)62-30-15-11-28(12-16-30)39-54-41(58-56-39)48-33-10-6-8-27(26(33)4)9-7-21-61-44-51-36(47)23-38(53-44)63-31-17-13-29(14-18-31)40-55-42(59-57-40)49-34-20-19-32(45)24(2)25(34)3/h6,8,10-20,22-23H,5,7,9,21H2,1-4H3,(H2,46,50,52)(H2,47,51,53)(H2,48,54,56,58)(H2,49,55,57,59)
InChIKeyFEDAZHTYDGUZCC-UHFFFAOYSA-N
XLogP8.55
TPSA247.72 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.92
LogP ≤ 58.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-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-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 123520102) is 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-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-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-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-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8ccc(F)c(C)c8C)n[nH]7)cc6)n5)c4C)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The InChIKey is FEDAZHTYDGUZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43FN14O4/c1-5-60-43-50-35(46)22-37(52-43)62-30-15-11-28(12-16-30)39-54-41(58-56-39)48-33-10-6-8-27(26(33)4)9-7-21-61-44-51-36(47)23-38(53-44)63-31-17-13-29(14-18-31)40-55-42(59-57-40)49-34-20-19-32(45)24(2)25(34)3/h6,8,10-20,22-23H,5,7,9,21H2,1-4H3,(H2,46,50,52)(H2,47,51,53)(H2,48,54,56,58)(H2,49,55,57,59).
What are the key properties of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
6-[4-[3-[3-[3-[4-amino-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 850.92 g/mol, XLogP of 8.55, 17 rotatable bonds, 6 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-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-2-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 123520102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).