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

C18H20F2N6OS — CID 16900825

IUPAC2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H20F2N6OS/c1-3-7-21-15-11-10-23-26(16(11)25-18(24-15)28-2)9-8-22-17(27)14-12(19)5-4-6-13(14)20/h4-6,10H,3,7-9H2,1-2H3,(H,22,27)(H,21,24,25)
InChIKeyKEDVVOJWAASCHF-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.08
Rot. Bonds8

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

2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900825) has the molecular formula C18H20F2N6OS and a molecular weight of 406.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900825
Molecular FormulaC18H20F2N6OS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Name2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H20F2N6OS/c1-3-7-21-15-11-10-23-26(16(11)25-18(24-15)28-2)9-8-22-17(27)14-12(19)5-4-6-13(14)20/h4-6,10H,3,7-9H2,1-2H3,(H,22,27)(H,21,24,25)
InChIKeyKEDVVOJWAASCHF-UHFFFAOYSA-N
XLogP3.08
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900825) is 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is KEDVVOJWAASCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6OS/c1-3-7-21-15-11-10-23-26(16(11)25-18(24-15)28-2)9-8-22-17(27)14-12(19)5-4-6-13(14)20/h4-6,10H,3,7-9H2,1-2H3,(H,22,27)(H,21,24,25).
What are the key properties of 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 406.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).