methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate

C23H21FN6O4 — CID 68638989

IUPACmethyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cc(O)cc(F)c4)nc32)cc1
InChIInChI=1S/C23H21FN6O4/c1-33-23(32)15-4-2-14(3-5-15)13-30-22-19(27-28-30)21(29-6-8-34-9-7-29)25-20(26-22)16-10-17(24)12-18(31)11-16/h2-5,10-12,31H,6-9,13H2,1H3
InChIKeyPZQIDMWNKCFFIF-UHFFFAOYSA-N
MW464.46 g/mol
LogP2.40
Rot. Bonds5

About methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate

methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 68638989) has the molecular formula C23H21FN6O4 and a molecular weight of 464.46 g/mol. Its IUPAC name is methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID68638989
Molecular FormulaC23H21FN6O4
Molecular Weight464.46 g/mol
Exact Mass464.16
IUPAC Namemethyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cc(O)cc(F)c4)nc32)cc1
InChIInChI=1S/C23H21FN6O4/c1-33-23(32)15-4-2-14(3-5-15)13-30-22-19(27-28-30)21(29-6-8-34-9-7-29)25-20(26-22)16-10-17(24)12-18(31)11-16/h2-5,10-12,31H,6-9,13H2,1H3
InChIKeyPZQIDMWNKCFFIF-UHFFFAOYSA-N
XLogP2.40
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
CID 69079948
N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
CID 68639119
2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
CID 143835582
1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68629491
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 68640323
ethyl 2-(3,5-difluorophenyl)-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 67295376
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide
CID 68639132
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 68639799
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate (CID 68638989) is methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cc(O)cc(F)c4)nc32)cc1.
What is the InChIKey of methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is PZQIDMWNKCFFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4/c1-33-23(32)15-4-2-14(3-5-15)13-30-22-19(27-28-30)21(29-6-8-34-9-7-29)25-20(26-22)16-10-17(24)12-18(31)11-16/h2-5,10-12,31H,6-9,13H2,1H3.
What are the key properties of methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate?
methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 464.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 68638989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).