ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate

C45H52N12O4 — CID 57011269

IUPACethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(CC)CC)n5)cc4)cc3)nc(N(CC)CC)n2)cc1
InChIInChI=1S/C45H52N12O4/c1-7-56(8-2)44-52-40(50-42(54-44)48-36-25-17-32(18-26-36)38(58)60-11-5)46-34-21-13-30(14-22-34)29-31-15-23-35(24-16-31)47-41-51-43(55-45(53-41)57(9-3)10-4)49-37-27-19-33(20-28-37)39(59)61-12-6/h13-28H,7-12,29H2,1-6H3,(H2,46,48,50,52,54)(H2,47,49,51,53,55)
InChIKeyLSHLYXPKMCBQQD-UHFFFAOYSA-N
MW824.99 g/mol
LogP8.67
Rot. Bonds20

About ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 57011269) has the molecular formula C45H52N12O4 and a molecular weight of 824.99 g/mol. Its IUPAC name is ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID57011269
Molecular FormulaC45H52N12O4
Molecular Weight824.99 g/mol
Exact Mass824.42
IUPAC Nameethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(CC)CC)n5)cc4)cc3)nc(N(CC)CC)n2)cc1
InChIInChI=1S/C45H52N12O4/c1-7-56(8-2)44-52-40(50-42(54-44)48-36-25-17-32(18-26-36)38(58)60-11-5)46-34-21-13-30(14-22-34)29-31-15-23-35(24-16-31)47-41-51-43(55-45(53-41)57(9-3)10-4)49-37-27-19-33(20-28-37)39(59)61-12-6/h13-28H,7-12,29H2,1-6H3,(H2,46,48,50,52,54)(H2,47,49,51,53,55)
InChIKeyLSHLYXPKMCBQQD-UHFFFAOYSA-N
XLogP8.67
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

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Ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]methyl]benzoate
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Ethyl 4-[[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]methyl]benzoate
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Ethyl 4-[[4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]methyl]benzoate
CID 70694365
Ethyl 4-((4,6-dimorpholino-1,3,5-triazin-2-yl)amino)benzoate hydrochloride
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Tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 71588873
Ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 351398
Ethyl 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylamino]benzoate
CID 4796444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 57011269) is ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(CC)CC)n5)cc4)cc3)nc(N(CC)CC)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is LSHLYXPKMCBQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N12O4/c1-7-56(8-2)44-52-40(50-42(54-44)48-36-25-17-32(18-26-36)38(58)60-11-5)46-34-21-13-30(14-22-34)29-31-15-23-35(24-16-31)47-41-51-43(55-45(53-41)57(9-3)10-4)49-37-27-19-33(20-28-37)39(59)61-12-6/h13-28H,7-12,29H2,1-6H3,(H2,46,48,50,52,54)(H2,47,49,51,53,55).
What are the key properties of ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 824.99 g/mol, XLogP of 8.67, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(diethylamino)-6-[4-[[4-[[4-(diethylamino)-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 57011269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).