10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

C76H96N12O12 — CID 91441056

IUPAC10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOCCOCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Nc2cc(Nc3ccc(C)cn3)cc(Nc3ccc(OC(=O)CCCCCCCCC(=O)OCCOCCOC)cn3)c2)nc1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C52H72N6O12.C24H24N6/c1-40-20-23-46(53-37-40)56-41-34-42(57-47-24-21-44(38-54-47)69-51(61)18-14-10-6-4-8-12-16-49(59)67-32-30-65-28-26-63-2)36-43(35-41)58-48-25-22-45(39-55-48)70-52(62)19-15-11-7-5-9-13-17-50(60)68-33-31-66-29-27-64-3;1-16-4-10-19(11-5-16)25-22-28-23(26-20-12-6-17(2)7-13-20)30-24(29-22)27-21-14-8-18(3)9-15-21/h20-25,34-39H,4-19,26-33H2,1-3H3,(H,53,56)(H,54,57)(H,55,58);4-15H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyNPJOCCODWZPUFH-UHFFFAOYSA-N
MW1369.68 g/mol
LogP15.90
Rot. Bonds44

About 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91441056) has the molecular formula C76H96N12O12 and a molecular weight of 1369.68 g/mol. Its IUPAC name is 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91441056
Molecular FormulaC76H96N12O12
Molecular Weight1369.68 g/mol
Exact Mass1368.73
IUPAC Name10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOCCOCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Nc2cc(Nc3ccc(C)cn3)cc(Nc3ccc(OC(=O)CCCCCCCCC(=O)OCCOCCOC)cn3)c2)nc1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C52H72N6O12.C24H24N6/c1-40-20-23-46(53-37-40)56-41-34-42(57-47-24-21-44(38-54-47)69-51(61)18-14-10-6-4-8-12-16-49(59)67-32-30-65-28-26-63-2)36-43(35-41)58-48-25-22-45(39-55-48)70-52(62)19-15-11-7-5-9-13-17-50(60)68-33-31-66-29-27-64-3;1-16-4-10-19(11-5-16)25-22-28-23(26-20-12-6-17(2)7-13-20)30-24(29-22)27-21-14-8-18(3)9-15-21/h20-25,34-39H,4-19,26-33H2,1-3H3,(H,53,56)(H,54,57)(H,55,58);4-15H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyNPJOCCODWZPUFH-UHFFFAOYSA-N
XLogP15.90
TPSA291.64 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.68
LogP ≤ 515.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160574724
[1-(2-amino-4-Methylpyrimidin-6-yl)-2-(3-methoxypyridin-5-yl)ethyne]2, Co(PhCOCCOPh)2
CID 139129518
1-(2-amino-4-Methylpyrimidin-6-yl)-2-(3-methoxypyridin-5-yl)ethyne, Ni(Ph2acac)2
CID 139129519
10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate
CID 59703139
6-ethoxy-7-methyl-N-(4-phenoxyphenyl)-1,8-naphthyridin-4-amine;ethyl 6-ethoxy-7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate
CID 67873064
phenyl N-[4-(5-ethoxy-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbamate
CID 68274657
Bis[6-(2-amino-4-pyridinyl)-4-(2-aminopyrimidin-4-yl)-3-pyridinyl] oxalate
CID 135335708
9-(6-Amino-2-pyridinyl)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)nonanoic acid;6-(7-pyrimidin-5-ylnonyl)pyridin-2-amine
CID 141955004
Methyl 3-[3-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]phenyl]propanoate
CID 153628773
3-[3-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
CID 156540773
3-[3-[6-[[4-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
CID 156540811
3-[3-[6-[[4-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-2-yl]amino]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
CID 156540815

Frequently Asked Questions

What is the IUPAC name of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 91441056) is 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is COCCOCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Nc2cc(Nc3ccc(C)cn3)cc(Nc3ccc(OC(=O)CCCCCCCCC(=O)OCCOCCOC)cn3)c2)nc1.Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NPJOCCODWZPUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O12.C24H24N6/c1-40-20-23-46(53-37-40)56-41-34-42(57-47-24-21-44(38-54-47)69-51(61)18-14-10-6-4-8-12-16-49(59)67-32-30-65-28-26-63-2)36-43(35-41)58-48-25-22-45(39-55-48)70-52(62)19-15-11-7-5-9-13-17-50(60)68-33-31-66-29-27-64-3;1-16-4-10-19(11-5-16)25-22-28-23(26-20-12-6-17(2)7-13-20)30-24(29-22)27-21-14-8-18(3)9-15-21/h20-25,34-39H,4-19,26-33H2,1-3H3,(H,53,56)(H,54,57)(H,55,58);4-15H,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1369.68 g/mol, XLogP of 15.90, 44 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate;2-N,4-N,6-N-tris(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91441056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).