4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile

C29H30N8O4 — CID 178087689

IUPAC4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile
SMILESCCc1c(N2CCN(C(=O)c3c(C#N)cnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)COC4)nc2n1CC
InChIInChI=1S/C29H30N8O4/c1-4-22-24(34-8-10-35(11-9-34)27(39)23-21(13-30)14-31-17(3)25(23)38)28(40)37-29(36(22)5-2)32-26(33-37)18-6-7-19-15-41-16-20(19)12-18/h6-7,12,14,38H,4-5,8-11,15-16H2,1-3H3
InChIKeyXASJOTDVZFJBPA-UHFFFAOYSA-N
MW554.61 g/mol
LogP2.41
Rot. Bonds5

About 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile

4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile (PubChem CID 178087689) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile
PubChem CID178087689
Molecular FormulaC29H30N8O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile
SMILESCCc1c(N2CCN(C(=O)c3c(C#N)cnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)COC4)nc2n1CC
InChIInChI=1S/C29H30N8O4/c1-4-22-24(34-8-10-35(11-9-34)27(39)23-21(13-30)14-31-17(3)25(23)38)28(40)37-29(36(22)5-2)32-26(33-37)18-6-7-19-15-41-16-20(19)12-18/h6-7,12,14,38H,4-5,8-11,15-16H2,1-3H3
InChIKeyXASJOTDVZFJBPA-UHFFFAOYSA-N
XLogP2.41
TPSA141.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 178087713
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-[4-[6-(difluoromethyl)-5-hydroxypyrimidine-4-carbonyl]piperazin-1-yl]-2-(3,4-dihydro-1H-isochromen-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176929073
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(1,3-dihydro-2-benzofuran-5-yl)-6-[4-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazine-8-carbonyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176929774
N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 178087585
2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
CID 177030886
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176929105
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[3-fluoro-4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177241994
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)cuban-1-yl]acetamide
CID 176804013
4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;N-(6,6,7,7,7-pentafluoro-2-methylhept-2-en-3-yl)formamide
CID 177030848
N-(3-cyclopropylbut-3-enyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 176929335
2-[2-[(1S,5S)-3-bicyclo[3.1.0]hex-2-enyl]-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 176994349

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile?
The IUPAC name of 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile (CID 178087689) is 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile is CCc1c(N2CCN(C(=O)c3c(C#N)cnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)COC4)nc2n1CC.
What is the InChIKey of 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile?
The InChIKey is XASJOTDVZFJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4/c1-4-22-24(34-8-10-35(11-9-34)27(39)23-21(13-30)14-31-17(3)25(23)38)28(40)37-29(36(22)5-2)32-26(33-37)18-6-7-19-15-41-16-20(19)12-18/h6-7,12,14,38H,4-5,8-11,15-16H2,1-3H3.
What are the key properties of 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile?
4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile has a molecular weight of 554.61 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-dihydro-2-benzofuran-5-yl)-4,5-diethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-5-hydroxy-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 178087689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).