N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide

C23H27F3N6OS — CID 16905106

IUPACN-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H27F3N6OS/c1-15(2)34-22-29-19(31-11-4-3-5-12-31)18-14-28-32(20(18)30-22)13-10-27-21(33)16-6-8-17(9-7-16)23(24,25)26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,27,33)
InChIKeyXDLLJHCEDQTDTN-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.77
Rot. Bonds7

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

N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 16905106) has the molecular formula C23H27F3N6OS and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
PubChem CID16905106
Molecular FormulaC23H27F3N6OS
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC NameN-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H27F3N6OS/c1-15(2)34-22-29-19(31-11-4-3-5-12-31)18-14-28-32(20(18)30-22)13-10-27-21(33)16-6-8-17(9-7-16)23(24,25)26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,27,33)
InChIKeyXDLLJHCEDQTDTN-UHFFFAOYSA-N
XLogP4.77
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905098
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905074
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 16905248
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16905297
methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905173
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180
2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905046
2-ethylsulfanyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905165
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902755

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide (CID 16905106) is N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide is CC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XDLLJHCEDQTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6OS/c1-15(2)34-22-29-19(31-11-4-3-5-12-31)18-14-28-32(20(18)30-22)13-10-27-21(33)16-6-8-17(9-7-16)23(24,25)26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,27,33).
What are the key properties of N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide?
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 492.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16905106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).