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

C47H51N13O8 — CID 91585568

IUPAC[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESCC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)OCN(C(=O)Nc4ccncc4)c4ccc(-c5nc(OC(C)C)nc(N6CCOCC6)n5)cc4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C47H51N13O8/c1-30(2)67-45-54-39(52-42(56-45)58-21-25-64-26-22-58)32-5-11-35(12-6-32)49-44(62)50-36-13-7-34(8-14-36)41(61)66-29-60(47(63)51-37-17-19-48-20-18-37)38-15-9-33(10-16-38)40-53-43(59-23-27-65-28-24-59)57-46(55-40)68-31(3)4/h5-20,30-31H,21-29H2,1-4H3,(H,48,51,63)(H2,49,50,62)
InChIKeyYRPDVLHYSADJGF-UHFFFAOYSA-N
MW926.01 g/mol
LogP6.53
Rot. Bonds15

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

[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 91585568) has the molecular formula C47H51N13O8 and a molecular weight of 926.01 g/mol. Its IUPAC name is [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID91585568
Molecular FormulaC47H51N13O8
Molecular Weight926.01 g/mol
Exact Mass925.40
IUPAC Name[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESCC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)OCN(C(=O)Nc4ccncc4)c4ccc(-c5nc(OC(C)C)nc(N6CCOCC6)n5)cc4)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C47H51N13O8/c1-30(2)67-45-54-39(52-42(56-45)58-21-25-64-26-22-58)32-5-11-35(12-6-32)49-44(62)50-36-13-7-34(8-14-36)41(61)66-29-60(47(63)51-37-17-19-48-20-18-37)38-15-9-33(10-16-38)40-53-43(59-23-27-65-28-24-59)57-46(55-40)68-31(3)4/h5-20,30-31H,21-29H2,1-4H3,(H,48,51,63)(H2,49,50,62)
InChIKeyYRPDVLHYSADJGF-UHFFFAOYSA-N
XLogP6.53
TPSA233.40 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.01
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-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
Tert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 44362567
Ethyl 4-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027208
Ethyl 4-[[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137644584
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

Frequently Asked Questions

What is the IUPAC name of [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (CID 91585568) is [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)OCN(C(=O)Nc4ccncc4)c4ccc(-c5nc(OC(C)C)nc(N6CCOCC6)n5)cc4)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is YRPDVLHYSADJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N13O8/c1-30(2)67-45-54-39(52-42(56-45)58-21-25-64-26-22-58)32-5-11-35(12-6-32)49-44(62)50-36-13-7-34(8-14-36)41(61)66-29-60(47(63)51-37-17-19-48-20-18-37)38-15-9-33(10-16-38)40-53-43(59-23-27-65-28-24-59)57-46(55-40)68-31(3)4/h5-20,30-31H,21-29H2,1-4H3,(H,48,51,63)(H2,49,50,62).
What are the key properties of [4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 926.01 g/mol, XLogP of 6.53, 15 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-propan-2-yloxy-1,3,5-triazin-2-yl)-N-(pyridin-4-ylcarbamoyl)anilino]methyl 4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 91585568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).