2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile

C20H22N8O2S — CID 118047199

IUPAC2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccc(C(C#N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C20H22N8O2S/c1-31(29,30)16-4-2-14(3-5-16)17(10-21)27-6-8-28(9-7-27)20-18(15-11-25-26-12-15)19(22)23-13-24-20/h2-5,11-13,17H,6-9H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyYWOISVBWYNAERO-UHFFFAOYSA-N
MW438.52 g/mol
LogP1.24
Rot. Bonds5

About 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile

2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile (PubChem CID 118047199) has the molecular formula C20H22N8O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile
PubChem CID118047199
Molecular FormulaC20H22N8O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile
SMILESCS(=O)(=O)c1ccc(C(C#N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C20H22N8O2S/c1-31(29,30)16-4-2-14(3-5-16)17(10-21)27-6-8-28(9-7-27)20-18(15-11-25-26-12-15)19(22)23-13-24-20/h2-5,11-13,17H,6-9H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyYWOISVBWYNAERO-UHFFFAOYSA-N
XLogP1.24
TPSA144.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile (CID 118047199) is 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile is CS(=O)(=O)c1ccc(C(C#N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1.
What is the InChIKey of 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile?
The InChIKey is YWOISVBWYNAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S/c1-31(29,30)16-4-2-14(3-5-16)17(10-21)27-6-8-28(9-7-27)20-18(15-11-25-26-12-15)19(22)23-13-24-20/h2-5,11-13,17H,6-9H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile?
2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile has a molecular weight of 438.52 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 118047199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).