3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide

C21H20BrN5O2S — CID 142876703

IUPAC3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide
SMILESCC(O)CNS(=O)c1cccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)c1
InChIInChI=1S/C21H20BrN5O2S/c1-14(28)12-24-30(29)17-9-5-8-16(10-17)25-20-11-19(15-6-3-2-4-7-15)26-21-18(22)13-23-27(20)21/h2-11,13-14,24-25,28H,12H2,1H3
InChIKeySSYKGSKYBPPADY-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.90
Rot. Bonds7

About 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide

3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide (PubChem CID 142876703) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide.

Molecular Properties

Compound Name3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide
PubChem CID142876703
Molecular FormulaC21H20BrN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.05
IUPAC Name3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide
SMILESCC(O)CNS(=O)c1cccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)c1
InChIInChI=1S/C21H20BrN5O2S/c1-14(28)12-24-30(29)17-9-5-8-16(10-17)25-20-11-19(15-6-3-2-4-7-15)26-21-18(22)13-23-27(20)21/h2-11,13-14,24-25,28H,12H2,1H3
InChIKeySSYKGSKYBPPADY-UHFFFAOYSA-N
XLogP3.90
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 118131950
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N'-methylbenzenesulfonohydrazide
CID 71192931
N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine
CID 142876629
N-(2-aminoethyl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
CID 10480592
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide;bis(4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide);4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methylbenzenesulfonamide
CID 159067572
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
3-bromo-N-[4-(cyclohexylamino)sulfanylphenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142876582
1-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propan-2-ol
CID 56884548
N-(1,3-dihydroxypropan-2-yl)-4-[(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
CID 71192990
1-[3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl]pyrrolidin-2-one
CID 91305302
3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067197

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide?
The IUPAC name of 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide (CID 142876703) is 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide.
What is the SMILES notation for 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide?
The canonical SMILES for 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide is CC(O)CNS(=O)c1cccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide?
The InChIKey is SSYKGSKYBPPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-14(28)12-24-30(29)17-9-5-8-16(10-17)25-20-11-19(15-6-3-2-4-7-15)26-21-18(22)13-23-27(20)21/h2-11,13-14,24-25,28H,12H2,1H3.
What are the key properties of 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide?
3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide has a molecular weight of 486.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxypropyl)benzenesulfinamide is sourced from PubChem (CID 142876703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).