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-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

C44H44N14O4 — CID 123627544

IUPAC6-[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-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cc(C)cc(C)c8)n[nH]7)cc6)n5)c4)n[nH]3)cc2)n1
InChIInChI=1S/C44H44N14O4/c1-5-59-43-49-35(45)23-37(51-43)61-33-14-9-28(10-15-33)39-53-41(57-55-39)47-31-13-8-27(4)30(22-31)7-6-18-60-44-50-36(46)24-38(52-44)62-34-16-11-29(12-17-34)40-54-42(58-56-40)48-32-20-25(2)19-26(3)21-32/h8-17,19-24H,5-7,18H2,1-4H3,(H2,45,49,51)(H2,46,50,52)(H2,47,53,55,57)(H2,48,54,56,58)
InChIKeyZMGZXCCIBIXTTE-UHFFFAOYSA-N
MW832.93 g/mol
LogP8.41
Rot. Bonds17

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-methylanilino]-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-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 123627544) has the molecular formula C44H44N14O4 and a molecular weight of 832.93 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-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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
PubChem CID123627544
Molecular FormulaC44H44N14O4
Molecular Weight832.93 g/mol
Exact Mass832.37
IUPAC Name6-[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-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cc(C)cc(C)c8)n[nH]7)cc6)n5)c4)n[nH]3)cc2)n1
InChIInChI=1S/C44H44N14O4/c1-5-59-43-49-35(45)23-37(51-43)61-33-14-9-28(10-15-33)39-53-41(57-55-39)47-31-13-8-27(4)30(22-31)7-6-18-60-44-50-36(46)24-38(52-44)62-34-16-11-29(12-17-34)40-54-42(58-56-40)48-32-20-25(2)19-26(3)21-32/h8-17,19-24H,5-7,18H2,1-4H3,(H2,45,49,51)(H2,46,50,52)(H2,47,53,55,57)(H2,48,54,56,58)
InChIKeyZMGZXCCIBIXTTE-UHFFFAOYSA-N
XLogP8.41
TPSA247.72 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500832.93
LogP ≤ 58.41
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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 123627544) 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-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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cc(C)cc(C)c8)n[nH]7)cc6)n5)c4)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-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The InChIKey is ZMGZXCCIBIXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N14O4/c1-5-59-43-49-35(45)23-37(51-43)61-33-14-9-28(10-15-33)39-53-41(57-55-39)47-31-13-8-27(4)30(22-31)7-6-18-60-44-50-36(46)24-38(52-44)62-34-16-11-29(12-17-34)40-54-42(58-56-40)48-32-20-25(2)19-26(3)21-32/h8-17,19-24H,5-7,18H2,1-4H3,(H2,45,49,51)(H2,46,50,52)(H2,47,53,55,57)(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-methylanilino]-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-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 832.93 g/mol, XLogP of 8.41, 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-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 123627544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).