4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide

C21H19BrFN5O2S — CID 143439743

IUPAC4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
SMILESO=S(NCCO)c1ccc(Nc2cc(C3=C(F)C=CCC=C3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H19BrFN5O2S/c22-17-13-24-28-20(26-14-6-8-15(9-7-14)31(30)25-10-11-29)12-19(27-21(17)28)16-4-2-1-3-5-18(16)23/h2-9,12-13,25-26,29H,1,10-11H2
InChIKeyKKZDMLXJZLXSBF-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.04
Rot. Bonds7

About 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide

4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide (PubChem CID 143439743) has the molecular formula C21H19BrFN5O2S and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide.

Molecular Properties

Compound Name4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
PubChem CID143439743
Molecular FormulaC21H19BrFN5O2S
Molecular Weight504.39 g/mol
Exact Mass503.04
IUPAC Name4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
SMILESO=S(NCCO)c1ccc(Nc2cc(C3=C(F)C=CCC=C3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H19BrFN5O2S/c22-17-13-24-28-20(26-14-6-8-15(9-7-14)31(30)25-10-11-29)12-19(27-21(17)28)16-4-2-1-3-5-18(16)23/h2-9,12-13,25-26,29H,1,10-11H2
InChIKeyKKZDMLXJZLXSBF-UHFFFAOYSA-N
XLogP4.04
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
2-[[4-(2-Hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
CID 134158181
3-[[4-(2-Hydroxyethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
CID 134158195
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 10255624
4-[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonic acid
CID 10322146
4-[[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
CID 21066313
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-methylbenzenesulfonamide
CID 21066330
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 21066332
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 70879540
4-[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzenethiol
CID 71022250
3-bromo-5-[(2-fluorophenyl)methyl]-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71198322
N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide
CID 142871299

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
The IUPAC name of 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide (CID 143439743) is 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide.
What is the SMILES notation for 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
The canonical SMILES for 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide is O=S(NCCO)c1ccc(Nc2cc(C3=C(F)C=CCC=C3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
The InChIKey is KKZDMLXJZLXSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2S/c22-17-13-24-28-20(26-14-6-8-15(9-7-14)31(30)25-10-11-29)12-19(27-21(17)28)16-4-2-1-3-5-18(16)23/h2-9,12-13,25-26,29H,1,10-11H2.
What are the key properties of 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide has a molecular weight of 504.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(2-fluorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide is sourced from PubChem (CID 143439743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).