2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

C15H20N8O3S — CID 178181152

IUPAC2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cc(NCCO)ncn3)c(N)n2)C1
InChIInChI=1S/C15H20N8O3S/c1-27(25,26)22-8-15(9-22,2-3-16)23-7-11(14(17)21-23)12-6-13(18-4-5-24)20-10-19-12/h6-7,10,24H,2,4-5,8-9H2,1H3,(H2,17,21)(H,18,19,20)
InChIKeyBNIPSFGGYLGECQ-UHFFFAOYSA-N
MW392.45 g/mol
LogP-0.79
Rot. Bonds7

About 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 178181152) has the molecular formula C15H20N8O3S and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
PubChem CID178181152
Molecular FormulaC15H20N8O3S
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Name2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cc(NCCO)ncn3)c(N)n2)C1
InChIInChI=1S/C15H20N8O3S/c1-27(25,26)22-8-15(9-22,2-3-16)23-7-11(14(17)21-23)12-6-13(18-4-5-24)20-10-19-12/h6-7,10,24H,2,4-5,8-9H2,1H3,(H2,17,21)(H,18,19,20)
InChIKeyBNIPSFGGYLGECQ-UHFFFAOYSA-N
XLogP-0.79
TPSA163.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 178181152) is 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(n2cc(-c3cc(NCCO)ncn3)c(N)n2)C1.
What is the InChIKey of 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is BNIPSFGGYLGECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O3S/c1-27(25,26)22-8-15(9-22,2-3-16)23-7-11(14(17)21-23)12-6-13(18-4-5-24)20-10-19-12/h6-7,10,24H,2,4-5,8-9H2,1H3,(H2,17,21)(H,18,19,20).
What are the key properties of 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 392.45 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 178181152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).