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

C20H24F2N6OS — CID 16903183

IUPAC3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H24F2N6OS/c1-3-7-23-17-14-12-25-28(18(14)27-20(26-17)30-10-4-2)9-8-24-19(29)13-5-6-15(21)16(22)11-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyPMYTXQBACSOLAW-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.86
Rot. Bonds10

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

3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16903183) has the molecular formula C20H24F2N6OS and a molecular weight of 434.52 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16903183
Molecular FormulaC20H24F2N6OS
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H24F2N6OS/c1-3-7-23-17-14-12-25-28(18(14)27-20(26-17)30-10-4-2)9-8-24-19(29)13-5-6-15(21)16(22)11-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyPMYTXQBACSOLAW-UHFFFAOYSA-N
XLogP3.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903165
3-bromo-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903179
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
CID 16901989
4-fluoro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903622
3,4-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903919
3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900819
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903600
3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903305
5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903187
3-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903476
4-ethoxy-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901976

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16903183) is 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is PMYTXQBACSOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6OS/c1-3-7-23-17-14-12-25-28(18(14)27-20(26-17)30-10-4-2)9-8-24-19(29)13-5-6-15(21)16(22)11-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,24,29)(H,23,26,27).
What are the key properties of 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 434.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16903183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).