3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C22H26F2N6OS — CID 16903919

IUPAC3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C22H26F2N6OS/c1-2-12-32-22-27-19(29-9-4-3-5-10-29)16-14-26-30(20(16)28-22)11-8-25-21(31)15-6-7-17(23)18(24)13-15/h6-7,13-14H,2-5,8-12H2,1H3,(H,25,31)
InChIKeyYNEMEQBWPOSSEA-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.03
Rot. Bonds8

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

3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16903919) has the molecular formula C22H26F2N6OS and a molecular weight of 460.55 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16903919
Molecular FormulaC22H26F2N6OS
Molecular Weight460.55 g/mol
Exact Mass460.19
IUPAC Name3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C22H26F2N6OS/c1-2-12-32-22-27-19(29-9-4-3-5-10-29)16-14-26-30(20(16)28-22)11-8-25-21(31)15-6-7-17(23)18(24)13-15/h6-7,13-14H,2-5,8-12H2,1H3,(H,25,31)
InChIKeyYNEMEQBWPOSSEA-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

2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904065
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16903863
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902755
2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902903

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16903919) is 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1.
What is the InChIKey of 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is YNEMEQBWPOSSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6OS/c1-2-12-32-22-27-19(29-9-4-3-5-10-29)16-14-26-30(20(16)28-22)11-8-25-21(31)15-6-7-17(23)18(24)13-15/h6-7,13-14H,2-5,8-12H2,1H3,(H,25,31).
What are the key properties of 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
3,4-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 3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16903919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).