N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide

C20H15N7O3 — CID 71502531

IUPACN-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCOc1cn2c(C#Cc3cccc(C(=O)Nc4cncnc4OC)c3)nnc2cn1
InChIInChI=1S/C20H15N7O3/c1-29-18-11-27-16(25-26-17(27)10-22-18)7-6-13-4-3-5-14(8-13)19(28)24-15-9-21-12-23-20(15)30-2/h3-5,8-12H,1-2H3,(H,24,28)
InChIKeyCICINFJRIAOROI-UHFFFAOYSA-N
MW401.39 g/mol
LogP1.58
Rot. Bonds4

About N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide

N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide (PubChem CID 71502531) has the molecular formula C20H15N7O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
PubChem CID71502531
Molecular FormulaC20H15N7O3
Molecular Weight401.39 g/mol
Exact Mass401.12
IUPAC NameN-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCOc1cn2c(C#Cc3cccc(C(=O)Nc4cncnc4OC)c3)nnc2cn1
InChIInChI=1S/C20H15N7O3/c1-29-18-11-27-16(25-26-17(27)10-22-18)7-6-13-4-3-5-14(8-13)19(28)24-15-9-21-12-23-20(15)30-2/h3-5,8-12H,1-2H3,(H,24,28)
InChIKeyCICINFJRIAOROI-UHFFFAOYSA-N
XLogP1.58
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The IUPAC name of N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide (CID 71502531) is N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The canonical SMILES for N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide is COc1cn2c(C#Cc3cccc(C(=O)Nc4cncnc4OC)c3)nnc2cn1.
What is the InChIKey of N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The InChIKey is CICINFJRIAOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O3/c1-29-18-11-27-16(25-26-17(27)10-22-18)7-6-13-4-3-5-14(8-13)19(28)24-15-9-21-12-23-20(15)30-2/h3-5,8-12H,1-2H3,(H,24,28).
What are the key properties of N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide has a molecular weight of 401.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxypyrimidin-5-yl)-3-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 71502531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).