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

C53H47N13O6 — CID 90843459

IUPAC[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(C(=O)OCN(C(=O)Nc2ccncc2)c2ccc(-c3nc(-c4ccccc4)nc(N4CCOCC4)n3)cc2)cc1)Nc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C53H47N13O6/c67-49(40-13-19-42(20-14-40)56-52(68)55-41-17-11-38(12-18-41)47-58-45(36-7-3-1-4-8-36)60-50(62-47)64-27-31-70-32-28-64)72-35-66(53(69)57-43-23-25-54-26-24-43)44-21-15-39(16-22-44)48-59-46(37-9-5-2-6-10-37)61-51(63-48)65-29-33-71-34-30-65/h1-26H,27-35H2,(H,54,57,69)(H2,55,56,68)
InChIKeyGQSDTSHDTOQJEG-UHFFFAOYSA-N
MW962.04 g/mol
LogP8.29
Rot. Bonds13

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

[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 90843459) has the molecular formula C53H47N13O6 and a molecular weight of 962.04 g/mol. Its IUPAC name is [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID90843459
Molecular FormulaC53H47N13O6
Molecular Weight962.04 g/mol
Exact Mass961.38
IUPAC Name[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(C(=O)OCN(C(=O)Nc2ccncc2)c2ccc(-c3nc(-c4ccccc4)nc(N4CCOCC4)n3)cc2)cc1)Nc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C53H47N13O6/c67-49(40-13-19-42(20-14-40)56-52(68)55-41-17-11-38(12-18-41)47-58-45(36-7-3-1-4-8-36)60-50(62-47)64-27-31-70-32-28-64)72-35-66(53(69)57-43-23-25-54-26-24-43)44-21-15-39(16-22-44)48-59-46(37-9-5-2-6-10-37)61-51(63-48)65-29-33-71-34-30-65/h1-26H,27-35H2,(H,54,57,69)(H2,55,56,68)
InChIKeyGQSDTSHDTOQJEG-UHFFFAOYSA-N
XLogP8.29
TPSA214.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.04
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Methyl 4-[({4-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44515696
Ethyl 4-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027208
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-[[6-methyl-2-(4-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 127049807
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137642985
4-(4-Pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid ethyl ester
CID 14346969
Ethyl 4-[[2-(4-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 78319509
Ethyl 4-[[6-methyl-2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 78319517
Ethyl 3-fluoro-4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353050
Ethyl 4-[[2-(3-pyridyl)pyrimidin-4-yl]amino]benzoate
CID 90353161

Frequently Asked Questions

What is the IUPAC name of [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (CID 90843459) is [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is O=C(Nc1ccc(C(=O)OCN(C(=O)Nc2ccncc2)c2ccc(-c3nc(-c4ccccc4)nc(N4CCOCC4)n3)cc2)cc1)Nc1ccc(-c2nc(-c3ccccc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is GQSDTSHDTOQJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N13O6/c67-49(40-13-19-42(20-14-40)56-52(68)55-41-17-11-38(12-18-41)47-58-45(36-7-3-1-4-8-36)60-50(62-47)64-27-31-70-32-28-64)72-35-66(53(69)57-43-23-25-54-26-24-43)44-21-15-39(16-22-44)48-59-46(37-9-5-2-6-10-37)61-51(63-48)65-29-33-71-34-30-65/h1-26H,27-35H2,(H,54,57,69)(H2,55,56,68).
What are the key properties of [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 962.04 g/mol, XLogP of 8.29, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 90843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).