2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C25H24N8O — CID 59588098

IUPAC2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCCC(O)C5)c(C#N)c4)n3)cc2)n1
InChIInChI=1S/C25H24N8O/c1-17-28-16-33(31-17)21-7-5-20(6-8-21)29-25-27-11-10-23(30-25)18-4-9-24(19(13-18)14-26)32-12-2-3-22(34)15-32/h4-11,13,16,22,34H,2-3,12,15H2,1H3,(H,27,29,30)
InChIKeyMRWYPOOUOUNXGU-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.61
Rot. Bonds5

About 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588098) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588098
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCCC(O)C5)c(C#N)c4)n3)cc2)n1
InChIInChI=1S/C25H24N8O/c1-17-28-16-33(31-17)21-7-5-20(6-8-21)29-25-27-11-10-23(30-25)18-4-9-24(19(13-18)14-26)32-12-2-3-22(34)15-32/h4-11,13,16,22,34H,2-3,12,15H2,1H3,(H,27,29,30)
InChIKeyMRWYPOOUOUNXGU-UHFFFAOYSA-N
XLogP3.61
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588098) is 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCCC(O)C5)c(C#N)c4)n3)cc2)n1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is MRWYPOOUOUNXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O/c1-17-28-16-33(31-17)21-7-5-20(6-8-21)29-25-27-11-10-23(30-25)18-4-9-24(19(13-18)14-26)32-12-2-3-22(34)15-32/h4-11,13,16,22,34H,2-3,12,15H2,1H3,(H,27,29,30).
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 452.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).