N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide

C26H29N7O3 — CID 69079948

IUPACN,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)cc1
InChIInChI=1S/C26H29N7O3/c1-3-31(4-2)26(35)19-10-8-18(9-11-19)17-33-25-22(29-30-33)24(32-12-14-36-15-13-32)27-23(28-25)20-6-5-7-21(34)16-20/h5-11,16,34H,3-4,12-15,17H2,1-2H3
InChIKeyCBHFRMGGJHURAB-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.96
Rot. Bonds7

About N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide

N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide (PubChem CID 69079948) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
PubChem CID69079948
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)cc1
InChIInChI=1S/C26H29N7O3/c1-3-31(4-2)26(35)19-10-8-18(9-11-19)17-33-25-22(29-30-33)24(32-12-14-36-15-13-32)27-23(28-25)20-6-5-7-21(34)16-20/h5-11,16,34H,3-4,12-15,17H2,1-2H3
InChIKeyCBHFRMGGJHURAB-UHFFFAOYSA-N
XLogP2.96
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate
CID 68638989
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-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
CID 25073083
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
[3-(7-morpholin-4-yl-3-piperidin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]methanol
CID 68637908
3-(8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)phenol
CID 118213801
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
3-[7-(aminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994380

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide (CID 69079948) is N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide is CCN(CC)C(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)cc1.
What is the InChIKey of N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
The InChIKey is CBHFRMGGJHURAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-31(4-2)26(35)19-10-8-18(9-11-19)17-33-25-22(29-30-33)24(32-12-14-36-15-13-32)27-23(28-25)20-6-5-7-21(34)16-20/h5-11,16,34H,3-4,12-15,17H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?
N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide has a molecular weight of 487.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide is sourced from PubChem (CID 69079948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).