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

C18H20F2N6OS — CID 16900826

IUPAC3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H20F2N6OS/c1-3-6-21-15-12-10-23-26(16(12)25-18(24-15)28-2)8-7-22-17(27)11-4-5-13(19)14(20)9-11/h4-5,9-10H,3,6-8H2,1-2H3,(H,22,27)(H,21,24,25)
InChIKeyMGUUKWLQCPPXDJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.08
Rot. Bonds8

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

3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900826) has the molecular formula C18H20F2N6OS and a molecular weight of 406.46 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900826
Molecular FormulaC18H20F2N6OS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Name3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H20F2N6OS/c1-3-6-21-15-12-10-23-26(16(12)25-18(24-15)28-2)8-7-22-17(27)11-4-5-13(19)14(20)9-11/h4-5,9-10H,3,6-8H2,1-2H3,(H,22,27)(H,21,24,25)
InChIKeyMGUUKWLQCPPXDJ-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 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900826) is 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is MGUUKWLQCPPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6OS/c1-3-6-21-15-12-10-23-26(16(12)25-18(24-15)28-2)8-7-22-17(27)11-4-5-13(19)14(20)9-11/h4-5,9-10H,3,6-8H2,1-2H3,(H,22,27)(H,21,24,25).
What are the key properties of 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-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 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).