[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate

C46H47N13O9 — CID 90798893

IUPAC[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
SMILESCOCCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)OCN(C(=O)Nc4ccncc4)c4ccc(-c5nc(C(C)=O)nc(N6CCOCC6)n5)cc4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C46H47N13O9/c1-30(60)38-51-39(53-42(52-38)57-19-23-65-24-20-57)32-7-13-37(14-8-32)59(46(63)50-36-15-17-47-18-16-36)29-68-41(61)33-5-11-35(12-6-33)49-44(62)48-34-9-3-31(4-10-34)40-54-43(58-21-25-66-26-22-58)56-45(55-40)67-28-27-64-2/h3-18H,19-29H2,1-2H3,(H,47,50,63)(H2,48,49,62)
InChIKeyZHUCJOALPGOQQD-UHFFFAOYSA-N
MW925.96 g/mol
LogP5.18
Rot. Bonds16

About [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate

[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate (PubChem CID 90798893) has the molecular formula C46H47N13O9 and a molecular weight of 925.96 g/mol. Its IUPAC name is [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
PubChem CID90798893
Molecular FormulaC46H47N13O9
Molecular Weight925.96 g/mol
Exact Mass925.36
IUPAC Name[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
SMILESCOCCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)OCN(C(=O)Nc4ccncc4)c4ccc(-c5nc(C(C)=O)nc(N6CCOCC6)n5)cc4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C46H47N13O9/c1-30(60)38-51-39(53-42(52-38)57-19-23-65-24-20-57)32-7-13-37(14-8-32)59(46(63)50-36-15-17-47-18-16-36)29-68-41(61)33-5-11-35(12-6-33)49-44(62)48-34-9-3-31(4-10-34)40-54-43(58-21-25-66-26-22-58)56-45(55-40)67-28-27-64-2/h3-18H,19-29H2,1-2H3,(H,47,50,63)(H2,48,49,62)
InChIKeyZHUCJOALPGOQQD-UHFFFAOYSA-N
XLogP5.18
TPSA250.47 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.96
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

Tert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 44362567
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Tert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 44362620
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137642985
Ethyl 4-[[2-(4-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 78319509
Ethyl 4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353161
Methyl 4-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]amino]benzoate
CID 154637081
2-Diethylaminoethyl 2-fluoro-4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353089
ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 42666106
Tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 66836620
[2-[2-[4-[6-[(E)-1,2-difluoro-2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]ethenyl]pyridine-3-carbonyl]oxy-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-yl] 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]pyrimidine-2-carboxylate
CID 132094142
1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
CID 165079601

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?
The IUPAC name of [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate (CID 90798893) is [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate is COCCOc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)OCN(C(=O)Nc4ccncc4)c4ccc(-c5nc(C(C)=O)nc(N6CCOCC6)n5)cc4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?
The InChIKey is ZHUCJOALPGOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N13O9/c1-30(60)38-51-39(53-42(52-38)57-19-23-65-24-20-57)32-7-13-37(14-8-32)59(46(63)50-36-15-17-47-18-16-36)29-68-41(61)33-5-11-35(12-6-33)49-44(62)48-34-9-3-31(4-10-34)40-54-43(58-21-25-66-26-22-58)56-45(55-40)67-28-27-64-2/h3-18H,19-29H2,1-2H3,(H,47,50,63)(H2,48,49,62).
What are the key properties of [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?
[4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate has a molecular weight of 925.96 g/mol, XLogP of 5.18, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-[4-(2-methoxyethoxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 90798893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).