2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide

C44H35ClN14O4 — CID 158582089

IUPAC2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cc(-c3nc4ncc(-c5ccccc5)cn4n3)ccn2)o1.Cc1nc(C)c(C(N)=O)o1.Clc1cc(-c2nc3ncc(-c4ccccc4)cn3n2)ccn1
InChIInChI=1S/C22H17N7O2.C16H10ClN5.C6H8N2O2/c1-13-19(31-14(2)25-13)21(30)26-18-10-16(8-9-23-18)20-27-22-24-11-17(12-29(22)28-20)15-6-4-3-5-7-15;17-14-8-12(6-7-18-14)15-20-16-19-9-13(10-22(16)21-15)11-4-2-1-3-5-11;1-3-5(6(7)9)10-4(2)8-3/h3-12H,1-2H3,(H,23,26,30);1-10H;1-2H3,(H2,7,9)
InChIKeyHTJJWGOQZVERRY-UHFFFAOYSA-N
MW859.31 g/mol
LogP7.61
Rot. Bonds7

About 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide

2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide (PubChem CID 158582089) has the molecular formula C44H35ClN14O4 and a molecular weight of 859.31 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide
PubChem CID158582089
Molecular FormulaC44H35ClN14O4
Molecular Weight859.31 g/mol
Exact Mass858.27
IUPAC Name2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cc(-c3nc4ncc(-c5ccccc5)cn4n3)ccn2)o1.Cc1nc(C)c(C(N)=O)o1.Clc1cc(-c2nc3ncc(-c4ccccc4)cn3n2)ccn1
InChIInChI=1S/C22H17N7O2.C16H10ClN5.C6H8N2O2/c1-13-19(31-14(2)25-13)21(30)26-18-10-16(8-9-23-18)20-27-22-24-11-17(12-29(22)28-20)15-6-4-3-5-7-15;17-14-8-12(6-7-18-14)15-20-16-19-9-13(10-22(16)21-15)11-4-2-1-3-5-11;1-3-5(6(7)9)10-4(2)8-3/h3-12H,1-2H3,(H,23,26,30);1-10H;1-2H3,(H2,7,9)
InChIKeyHTJJWGOQZVERRY-UHFFFAOYSA-N
XLogP7.61
TPSA236.19 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.31
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide (CID 158582089) is 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2cc(-c3nc4ncc(-c5ccccc5)cn4n3)ccn2)o1.Cc1nc(C)c(C(N)=O)o1.Clc1cc(-c2nc3ncc(-c4ccccc4)cn3n2)ccn1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide?
The InChIKey is HTJJWGOQZVERRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2.C16H10ClN5.C6H8N2O2/c1-13-19(31-14(2)25-13)21(30)26-18-10-16(8-9-23-18)20-27-22-24-11-17(12-29(22)28-20)15-6-4-3-5-7-15;17-14-8-12(6-7-18-14)15-20-16-19-9-13(10-22(16)21-15)11-4-2-1-3-5-11;1-3-5(6(7)9)10-4(2)8-3/h3-12H,1-2H3,(H,23,26,30);1-10H;1-2H3,(H2,7,9).
What are the key properties of 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide?
2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide has a molecular weight of 859.31 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridinyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 158582089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).