2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide

C26H30N8O3 — CID 143835582

IUPAC2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
SMILESCN(C)CCc1cc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)ccc1C(N)=O
InChIInChI=1S/C26H30N8O3/c1-32(2)9-8-18-14-17(6-7-21(18)23(27)36)16-34-26-22(30-31-34)25(33-10-12-37-13-11-33)28-24(29-26)19-4-3-5-20(35)15-19/h3-7,14-15,35H,8-13,16H2,1-2H3,(H2,27,36)
InChIKeyJVUYNNLDJMAXMG-UHFFFAOYSA-N
MW502.58 g/mol
LogP1.68
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide

2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide (PubChem CID 143835582) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
PubChem CID143835582
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
SMILESCN(C)CCc1cc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)ccc1C(N)=O
InChIInChI=1S/C26H30N8O3/c1-32(2)9-8-18-14-17(6-7-21(18)23(27)36)16-34-26-22(30-31-34)25(33-10-12-37-13-11-33)28-24(29-26)19-4-3-5-20(35)15-19/h3-7,14-15,35H,8-13,16H2,1-2H3,(H2,27,36)
InChIKeyJVUYNNLDJMAXMG-UHFFFAOYSA-N
XLogP1.68
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate
CID 68638989
3-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenol
CID 44600808
3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987
3-[7-(aminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994380
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726
2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide
CID 68639132
3-[7-[[4-(fluoromethyl)triazol-1-yl]methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 90038220
[3-(7-morpholin-4-yl-3-piperidin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]methanol
CID 68637908
3-[11-[(dimethylamino)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenol
CID 58507923
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide (CID 143835582) is 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide is CN(C)CCc1cc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)ccc1C(N)=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
The InChIKey is JVUYNNLDJMAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-32(2)9-8-18-14-17(6-7-21(18)23(27)36)16-34-26-22(30-31-34)25(33-10-12-37-13-11-33)28-24(29-26)19-4-3-5-20(35)15-19/h3-7,14-15,35H,8-13,16H2,1-2H3,(H2,27,36).
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide has a molecular weight of 502.58 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide is sourced from PubChem (CID 143835582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).