N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

C21H23F3N6OS — CID 16901576

IUPACN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H23F3N6OS/c1-32-20-27-17(29-9-3-2-4-10-29)16-13-26-30(18(16)28-20)11-8-25-19(31)14-6-5-7-15(12-14)21(22,23)24/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)
InChIKeyHOOSQXIVNOBZGZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.99
Rot. Bonds6

About N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 16901576) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID16901576
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC NameN-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H23F3N6OS/c1-32-20-27-17(29-9-3-2-4-10-29)16-13-26-30(18(16)28-20)11-8-25-19(31)14-6-5-7-15(12-14)21(22,23)24/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)
InChIKeyHOOSQXIVNOBZGZ-UHFFFAOYSA-N
XLogP3.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 16901576) is N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HOOSQXIVNOBZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c1-32-20-27-17(29-9-3-2-4-10-29)16-13-26-30(18(16)28-20)11-8-25-19(31)14-6-5-7-15(12-14)21(22,23)24/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31).
What are the key properties of N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16901576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).