3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile

C14H17N7O — CID 164689364

IUPAC3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2nccc(N3CCCC(O)C3)n2)c1C#N
InChIInChI=1S/C14H17N7O/c1-9-11(7-15)13(20-19-9)18-14-16-5-4-12(17-14)21-6-2-3-10(22)8-21/h4-5,10,22H,2-3,6,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyACKKITAMMINRAG-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.08
Rot. Bonds3

About 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile

3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 164689364) has the molecular formula C14H17N7O and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID164689364
Molecular FormulaC14H17N7O
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2nccc(N3CCCC(O)C3)n2)c1C#N
InChIInChI=1S/C14H17N7O/c1-9-11(7-15)13(20-19-9)18-14-16-5-4-12(17-14)21-6-2-3-10(22)8-21/h4-5,10,22H,2-3,6,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyACKKITAMMINRAG-UHFFFAOYSA-N
XLogP1.08
TPSA113.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile (CID 164689364) is 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2nccc(N3CCCC(O)C3)n2)c1C#N.
What is the InChIKey of 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is ACKKITAMMINRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O/c1-9-11(7-15)13(20-19-9)18-14-16-5-4-12(17-14)21-6-2-3-10(22)8-21/h4-5,10,22H,2-3,6,8H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile?
3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 299.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 164689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).