propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate

C24H22N8O2 — CID 156776084

IUPACpropan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(=O)OC(C)C)n3)nn2)nc(N)n1
InChIInChI=1S/C24H22N8O2/c1-14(2)34-23(33)19-9-5-7-17(27-19)12-32-13-22(30-31-32)21-10-20(28-24(26)29-21)18-8-4-6-16(11-25)15(18)3/h4-10,13-14H,12H2,1-3H3,(H2,26,28,29)
InChIKeyQWTIAMUBLINBNN-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.17
Rot. Bonds6

About propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate

propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 156776084) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
PubChem CID156776084
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Namepropan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(=O)OC(C)C)n3)nn2)nc(N)n1
InChIInChI=1S/C24H22N8O2/c1-14(2)34-23(33)19-9-5-7-17(27-19)12-32-13-22(30-31-32)21-10-20(28-24(26)29-21)18-8-4-6-16(11-25)15(18)3/h4-10,13-14H,12H2,1-3H3,(H2,26,28,29)
InChIKeyQWTIAMUBLINBNN-UHFFFAOYSA-N
XLogP3.17
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (CID 156776084) is propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(=O)OC(C)C)n3)nn2)nc(N)n1.
What is the InChIKey of propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is QWTIAMUBLINBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-14(2)34-23(33)19-9-5-7-17(27-19)12-32-13-22(30-31-32)21-10-20(28-24(26)29-21)18-8-4-6-16(11-25)15(18)3/h4-10,13-14H,12H2,1-3H3,(H2,26,28,29).
What are the key properties of propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 156776084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).