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

C18H20F2N6OS — CID 16900972

IUPAC3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C18H20F2N6OS/c1-10(2)23-15-12-9-22-26(16(12)25-18(24-15)28-3)7-6-21-17(27)11-4-5-13(19)14(20)8-11/h4-5,8-10H,6-7H2,1-3H3,(H,21,27)(H,23,24,25)
InChIKeyQLLVBQPWTJAMMI-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.08
Rot. Bonds7

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

3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900972) 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900972
Molecular FormulaC18H20F2N6OS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Name3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C18H20F2N6OS/c1-10(2)23-15-12-9-22-26(16(12)25-18(24-15)28-3)7-6-21-17(27)11-4-5-13(19)14(20)8-11/h4-5,8-10H,6-7H2,1-3H3,(H,21,27)(H,23,24,25)
InChIKeyQLLVBQPWTJAMMI-UHFFFAOYSA-N
XLogP3.08
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900972) is 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(F)c(F)c3)c2n1.
What is the InChIKey of 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is QLLVBQPWTJAMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6OS/c1-10(2)23-15-12-9-22-26(16(12)25-18(24-15)28-3)7-6-21-17(27)11-4-5-13(19)14(20)8-11/h4-5,8-10H,6-7H2,1-3H3,(H,21,27)(H,23,24,25).
What are the key properties of 3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 406.46 g/mol, XLogP of 3.08, 7 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).