4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide

C22H20N6OS — CID 10112610

IUPAC4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H20N6OS/c1-14-19(21(30-2)27-28(14)17-6-4-3-5-7-17)18-12-13-24-22(26-18)25-16-10-8-15(9-11-16)20(23)29/h3-13H,1-2H3,(H2,23,29)(H,24,25,26)
InChIKeyKDRXFUMICNXLHC-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.20
Rot. Bonds6

About 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide

4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 10112610) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID10112610
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H20N6OS/c1-14-19(21(30-2)27-28(14)17-6-4-3-5-7-17)18-12-13-24-22(26-18)25-16-10-8-15(9-11-16)20(23)29/h3-13H,1-2H3,(H2,23,29)(H,24,25,26)
InChIKeyKDRXFUMICNXLHC-UHFFFAOYSA-N
XLogP4.20
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 10112610) is 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide is CSc1nn(-c2ccccc2)c(C)c1-c1ccnc(Nc2ccc(C(N)=O)cc2)n1.
What is the InChIKey of 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is KDRXFUMICNXLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-14-19(21(30-2)27-28(14)17-6-4-3-5-7-17)18-12-13-24-22(26-18)25-16-10-8-15(9-11-16)20(23)29/h3-13H,1-2H3,(H2,23,29)(H,24,25,26).
What are the key properties of 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide?
4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 416.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 10112610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).