2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C22H26F2N6OS — CID 16903918

IUPAC2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3c(F)cccc3F)c2n1
InChIInChI=1S/C22H26F2N6OS/c1-2-13-32-22-27-19(29-10-4-3-5-11-29)15-14-26-30(20(15)28-22)12-9-25-21(31)18-16(23)7-6-8-17(18)24/h6-8,14H,2-5,9-13H2,1H3,(H,25,31)
InChIKeyWTMLXZVNJPJCLP-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.03
Rot. Bonds8

About 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16903918) has the molecular formula C22H26F2N6OS and a molecular weight of 460.55 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16903918
Molecular FormulaC22H26F2N6OS
Molecular Weight460.55 g/mol
Exact Mass460.19
IUPAC Name2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3c(F)cccc3F)c2n1
InChIInChI=1S/C22H26F2N6OS/c1-2-13-32-22-27-19(29-10-4-3-5-11-29)15-14-26-30(20(15)28-22)12-9-25-21(31)18-16(23)7-6-8-17(18)24/h6-8,14H,2-5,9-13H2,1H3,(H,25,31)
InChIKeyWTMLXZVNJPJCLP-UHFFFAOYSA-N
XLogP4.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903919
2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904065
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16903863
2-ethoxy-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903898
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methylsulfanylbenzamide
CID 16902818
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 16904118
ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate
CID 16904148
4-chloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904028

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16903918) is 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3c(F)cccc3F)c2n1.
What is the InChIKey of 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is WTMLXZVNJPJCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6OS/c1-2-13-32-22-27-19(29-10-4-3-5-11-29)15-14-26-30(20(15)28-22)12-9-25-21(31)18-16(23)7-6-8-17(18)24/h6-8,14H,2-5,9-13H2,1H3,(H,25,31).
What are the key properties of 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 460.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16903918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).