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

C18H21FN6OS — CID 16900815

IUPAC2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1F
InChIInChI=1S/C18H21FN6OS/c1-3-8-20-15-13-11-22-25(16(13)24-18(23-15)27-2)10-9-21-17(26)12-6-4-5-7-14(12)19/h4-7,11H,3,8-10H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeyRBVRMDGAVORAAT-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.94
Rot. Bonds8

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

2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900815) has the molecular formula C18H21FN6OS and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900815
Molecular FormulaC18H21FN6OS
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1F
InChIInChI=1S/C18H21FN6OS/c1-3-8-20-15-13-11-22-25(16(13)24-18(23-15)27-2)10-9-21-17(26)12-6-4-5-7-14(12)19/h4-7,11H,3,8-10H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeyRBVRMDGAVORAAT-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 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900815) is 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is RBVRMDGAVORAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6OS/c1-3-8-20-15-13-11-22-25(16(13)24-18(23-15)27-2)10-9-21-17(26)12-6-4-5-7-14(12)19/h4-7,11H,3,8-10H2,1-2H3,(H,21,26)(H,20,23,24).
What are the key properties of 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2-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 2-fluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).