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

C18H21FN6OS — CID 16900962

IUPAC3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C18H21FN6OS/c1-11(2)22-15-14-10-21-25(16(14)24-18(23-15)27-3)8-7-20-17(26)12-5-4-6-13(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,20,26)(H,22,23,24)
InChIKeyQHYDNTTXTSUOTJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.94
Rot. Bonds7

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

3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900962) 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900962
Molecular FormulaC18H21FN6OS
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(F)c3)c2n1
InChIInChI=1S/C18H21FN6OS/c1-11(2)22-15-14-10-21-25(16(14)24-18(23-15)27-3)8-7-20-17(26)12-5-4-6-13(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,20,26)(H,22,23,24)
InChIKeyQHYDNTTXTSUOTJ-UHFFFAOYSA-N
XLogP2.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900962) is 3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-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)c3cccc(F)c3)c2n1.
What is the InChIKey of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is QHYDNTTXTSUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6OS/c1-11(2)22-15-14-10-21-25(16(14)24-18(23-15)27-3)8-7-20-17(26)12-5-4-6-13(19)9-12/h4-6,9-11H,7-8H2,1-3H3,(H,20,26)(H,22,23,24).
What are the key properties of 3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 2.94, 7 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).