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

C50H55N15O6 — CID 91476941

IUPAC[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(C(=O)ON(C(=O)Nc2ccncc2)c2ccc(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)cc2)cc1)Nc1ccc(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C50H55N15O6/c66-44(37-9-15-39(16-10-37)53-49(67)52-38-13-7-35(8-14-38)42-55-45(61-23-3-1-4-24-61)59-47(57-42)63-27-31-69-32-28-63)71-65(50(68)54-40-19-21-51-22-20-40)41-17-11-36(12-18-41)43-56-46(62-25-5-2-6-26-62)60-48(58-43)64-29-33-70-34-30-64/h7-22H,1-6,23-34H2,(H,51,54,68)(H2,52,53,67)
InChIKeyDVQGNFRMFLBOQV-UHFFFAOYSA-N
MW962.09 g/mol
LogP6.89
Rot. Bonds11

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

[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 91476941) has the molecular formula C50H55N15O6 and a molecular weight of 962.09 g/mol. Its IUPAC name is [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID91476941
Molecular FormulaC50H55N15O6
Molecular Weight962.09 g/mol
Exact Mass961.45
IUPAC Name[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESO=C(Nc1ccc(C(=O)ON(C(=O)Nc2ccncc2)c2ccc(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)cc2)cc1)Nc1ccc(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C50H55N15O6/c66-44(37-9-15-39(16-10-37)53-49(67)52-38-13-7-35(8-14-38)42-55-45(61-23-3-1-4-24-61)59-47(57-42)63-27-31-69-32-28-63)71-65(50(68)54-40-19-21-51-22-20-40)41-17-11-36(12-18-41)43-56-46(62-25-5-2-6-26-62)60-48(58-43)64-29-33-70-34-30-64/h7-22H,1-6,23-34H2,(H,51,54,68)(H2,52,53,67)
InChIKeyDVQGNFRMFLBOQV-UHFFFAOYSA-N
XLogP6.89
TPSA221.42 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.09
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
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
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 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
methyl 4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzoate
CID 44599689
4-({[4-(7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzoic Acid
CID 46201893
4-[[2-Morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 68948272
Methyl 4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 68953598

Frequently Asked Questions

What is the IUPAC name of [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (CID 91476941) is [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is O=C(Nc1ccc(C(=O)ON(C(=O)Nc2ccncc2)c2ccc(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)cc2)cc1)Nc1ccc(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is DVQGNFRMFLBOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N15O6/c66-44(37-9-15-39(16-10-37)53-49(67)52-38-13-7-35(8-14-38)42-55-45(61-23-3-1-4-24-61)59-47(57-42)63-27-31-69-32-28-63)71-65(50(68)54-40-19-21-51-22-20-40)41-17-11-36(12-18-41)43-56-46(62-25-5-2-6-26-62)60-48(58-43)64-29-33-70-34-30-64/h7-22H,1-6,23-34H2,(H,51,54,68)(H2,52,53,67).
What are the key properties of [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 962.09 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino] 4-[[4-(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 91476941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).