6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine

C19H18FN5O2S — CID 54674292

IUPAC6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3[nH]nc4ncc(F)cc34)c2c1
InChIInChI=1S/C19H18FN5O2S/c1-19(2,3)28(26,27)12-4-5-15-13(9-12)16(6-7-21-15)23-18-14-8-11(20)10-22-17(14)24-25-18/h4-10H,1-3H3,(H2,21,22,23,24,25)
InChIKeyPMBRUJZGSHBGAZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.96
Rot. Bonds3

About 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine

6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine (PubChem CID 54674292) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine.

Molecular Properties

Compound Name6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine
PubChem CID54674292
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3[nH]nc4ncc(F)cc34)c2c1
InChIInChI=1S/C19H18FN5O2S/c1-19(2,3)28(26,27)12-4-5-15-13(9-12)16(6-7-21-15)23-18-14-8-11(20)10-22-17(14)24-25-18/h4-10H,1-3H3,(H2,21,22,23,24,25)
InChIKeyPMBRUJZGSHBGAZ-UHFFFAOYSA-N
XLogP3.96
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine?
The IUPAC name of 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine (CID 54674292) is 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine.
What is the SMILES notation for 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine?
The canonical SMILES for 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine is CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3[nH]nc4ncc(F)cc34)c2c1.
What is the InChIKey of 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine?
The InChIKey is PMBRUJZGSHBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-19(2,3)28(26,27)12-4-5-15-13(9-12)16(6-7-21-15)23-18-14-8-11(20)10-22-17(14)24-25-18/h4-10H,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine?
6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine has a molecular weight of 399.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)quinolin-4-amine is sourced from PubChem (CID 54674292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).