3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C18H21FN6OS — CID 16900816

IUPAC3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(F)c1
InChIInChI=1S/C18H21FN6OS/c1-3-7-20-15-14-11-22-25(16(14)24-18(23-15)27-2)9-8-21-17(26)12-5-4-6-13(19)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeySNJINPSKMPPDLB-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.94
Rot. Bonds8

About 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900816) has the molecular formula C18H21FN6OS and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900816
Molecular FormulaC18H21FN6OS
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(F)c1
InChIInChI=1S/C18H21FN6OS/c1-3-7-20-15-14-11-22-25(16(14)24-18(23-15)27-2)9-8-21-17(26)12-5-4-6-13(19)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeySNJINPSKMPPDLB-UHFFFAOYSA-N
XLogP2.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900816) is 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is SNJINPSKMPPDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6OS/c1-3-7-20-15-14-11-22-25(16(14)24-18(23-15)27-2)9-8-21-17(26)12-5-4-6-13(19)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,26)(H,20,23,24).
What are the key properties of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).