N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide

C101H123N23O13 — CID 158170035

IUPACN-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide
SMILESCC(=O)CCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3c(c2)C=NC3)n1.CC(=O)CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NC(C)(C)c3ccccc3)cc2)n1.CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCCC(C)=O)nc(Nc3ccc4c(c3)C=NC4)n2)cc1
InChIInChI=1S/C34H38N8O4.C34H41N7O5.C33H44N8O4/c1-24(43)6-5-16-45-18-19-46-17-15-36-32-40-33(42-34(41-32)39-30-14-11-27-22-35-23-28(27)20-30)38-29-12-9-26(10-13-29)31(44)37-21-25-7-3-2-4-8-25;1-24(42)8-7-20-45-22-23-46-21-19-35-31-38-32(40-33(39-31)37-28-15-17-29(43)18-16-28)36-27-13-11-25(12-14-27)30(44)41-34(2,3)26-9-5-4-6-10-26;1-3-4-5-6-15-35-30(43)25-9-12-28(13-10-25)37-32-39-31(36-16-18-45-20-19-44-17-7-8-24(2)42)40-33(41-32)38-29-14-11-26-22-34-23-27(26)21-29/h2-4,7-14,20,23H,5-6,15-19,21-22H2,1H3,(H,37,44)(H3,36,38,39,40,41,42);4-6,9-18,43H,7-8,19-23H2,1-3H3,(H,41,44)(H3,35,36,37,38,39,40);9-14,21,23H,3-8,15-20,22H2,1-2H3,(H,35,43)(H3,36,37,38,39,40,41)
InChIKeyFXILKIOIYQZUCS-UHFFFAOYSA-N
MW1867.24 g/mol
LogP16.00
Rot. Bonds57

About N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide

N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide (PubChem CID 158170035) has the molecular formula C101H123N23O13 and a molecular weight of 1867.24 g/mol. Its IUPAC name is N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide
PubChem CID158170035
Molecular FormulaC101H123N23O13
Molecular Weight1867.24 g/mol
Exact Mass1865.97
IUPAC NameN-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide
SMILESCC(=O)CCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3c(c2)C=NC3)n1.CC(=O)CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NC(C)(C)c3ccccc3)cc2)n1.CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCCC(C)=O)nc(Nc3ccc4c(c3)C=NC4)n2)cc1
InChIInChI=1S/C34H38N8O4.C34H41N7O5.C33H44N8O4/c1-24(43)6-5-16-45-18-19-46-17-15-36-32-40-33(42-34(41-32)39-30-14-11-27-22-35-23-28(27)20-30)38-29-12-9-26(10-13-29)31(44)37-21-25-7-3-2-4-8-25;1-24(42)8-7-20-45-22-23-46-21-19-35-31-38-32(40-33(39-31)37-28-15-17-29(43)18-16-28)36-27-13-11-25(12-14-27)30(44)41-34(2,3)26-9-5-4-6-10-26;1-3-4-5-6-15-35-30(43)25-9-12-28(13-10-25)37-32-39-31(36-16-18-45-20-19-44-17-7-8-24(2)42)40-33(41-32)38-29-14-11-26-22-34-23-27(26)21-29/h2-4,7-14,20,23H,5-6,15-19,21-22H2,1H3,(H,37,44)(H3,36,38,39,40,41,42);4-6,9-18,43H,7-8,19-23H2,1-3H3,(H,41,44)(H3,35,36,37,38,39,40);9-14,21,23H,3-8,15-20,22H2,1-2H3,(H,35,43)(H3,36,37,38,39,40,41)
InChIKeyFXILKIOIYQZUCS-UHFFFAOYSA-N
XLogP16.00
TPSA463.12 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds57
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.24
LogP ≤ 516.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide with MolForge

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Related Compounds

4-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-(4-methylphenyl)butan-1-one;5-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one;5-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]-1-phenylpentan-2-one;4-[[4-anilino-6-[2-(2-propoxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]phenol;N-hexyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(7-oxooctyl)benzamide
CID 159718042
4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide
CID 158588055
N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide
CID 161328049
5-[2-[2-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]pentan-2-one
CID 157222934
methyl 5-[[4-[4-[(4-fluorophenyl)methylcarbamoyl]anilino]-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoate
CID 157218790
4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide
CID 143583787
4-[[4-(3-fluoro-4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 152997766
4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 157326985
N-[(2,3-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 158833986
4-[[4-[2-[2-[[(2R)-2-aminobutanoyl]amino]ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-[2-[2-[[(2R)-2-aminopropanoyl]amino]ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;4-[[4-[2-(2-benzamidoethoxy)ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-N-benzylbenzamide;N-[2-[2-[[4-[4-(benzylcarbamoyl)anilino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethyl]-2-(trifluoromethyl)benzamide;N-[(2,4-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-[(3,5-difluorophenyl)methyl]-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 159736459
4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 153035461
N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23928989

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide?
The IUPAC name of N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide (CID 158170035) is N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide is CC(=O)CCCOCCOCCNc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc(Nc2ccc3c(c2)C=NC3)n1.CC(=O)CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NC(C)(C)c3ccccc3)cc2)n1.CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCCC(C)=O)nc(Nc3ccc4c(c3)C=NC4)n2)cc1.
What is the InChIKey of N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide?
The InChIKey is FXILKIOIYQZUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4.C34H41N7O5.C33H44N8O4/c1-24(43)6-5-16-45-18-19-46-17-15-36-32-40-33(42-34(41-32)39-30-14-11-27-22-35-23-28(27)20-30)38-29-12-9-26(10-13-29)31(44)37-21-25-7-3-2-4-8-25;1-24(42)8-7-20-45-22-23-46-21-19-35-31-38-32(40-33(39-31)37-28-15-17-29(43)18-16-28)36-27-13-11-25(12-14-27)30(44)41-34(2,3)26-9-5-4-6-10-26;1-3-4-5-6-15-35-30(43)25-9-12-28(13-10-25)37-32-39-31(36-16-18-45-20-19-44-17-7-8-24(2)42)40-33(41-32)38-29-14-11-26-22-34-23-27(26)21-29/h2-4,7-14,20,23H,5-6,15-19,21-22H2,1H3,(H,37,44)(H3,36,38,39,40,41,42);4-6,9-18,43H,7-8,19-23H2,1-3H3,(H,41,44)(H3,35,36,37,38,39,40);9-14,21,23H,3-8,15-20,22H2,1-2H3,(H,35,43)(H3,36,37,38,39,40,41).
What are the key properties of N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide?
N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide has a molecular weight of 1867.24 g/mol, XLogP of 16.00, 57 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;N-hexyl-4-[[4-(1H-isoindol-5-ylamino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(2-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 158170035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).