N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide

C19H23FN6OS — CID 16901989

IUPACN-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
SMILESCCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H23FN6OS/c1-3-9-21-16-15-12-23-26(17(15)25-19(24-16)28-4-2)11-10-22-18(27)13-5-7-14(20)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,27)(H,21,24,25)
InChIKeyNFOAEQCURAEZGB-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.33
Rot. Bonds9

About N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide

N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 16901989) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID16901989
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC NameN-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
SMILESCCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H23FN6OS/c1-3-9-21-16-15-12-23-26(17(15)25-19(24-16)28-4-2)11-10-22-18(27)13-5-7-14(20)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,27)(H,21,24,25)
InChIKeyNFOAEQCURAEZGB-UHFFFAOYSA-N
XLogP3.33
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide (CID 16901989) is N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide is CCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is NFOAEQCURAEZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-3-9-21-16-15-12-23-26(17(15)25-19(24-16)28-4-2)11-10-22-18(27)13-5-7-14(20)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,27)(H,21,24,25).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide?
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 402.50 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 16901989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).