2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

C19H21BrN6O2S — CID 143090387

IUPAC2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
SMILESNSCC(=O)N1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
InChIInChI=1S/C19H21BrN6O2S/c20-14-10-22-26-17(23-12-5-7-25(8-6-12)18(28)11-29-21)9-15(24-19(14)26)13-3-1-2-4-16(13)27/h1-4,9-10,12,23,27H,5-8,11,21H2
InChIKeyIVEIADYEGNIXEO-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.87
Rot. Bonds5

About 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (PubChem CID 143090387) has the molecular formula C19H21BrN6O2S and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
PubChem CID143090387
Molecular FormulaC19H21BrN6O2S
Molecular Weight477.39 g/mol
Exact Mass476.06
IUPAC Name2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
SMILESNSCC(=O)N1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
InChIInChI=1S/C19H21BrN6O2S/c20-14-10-22-26-17(23-12-5-7-25(8-6-12)18(28)11-29-21)9-15(24-19(14)26)13-3-1-2-4-16(13)27/h1-4,9-10,12,23,27H,5-8,11,21H2
InChIKeyIVEIADYEGNIXEO-UHFFFAOYSA-N
XLogP2.87
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone
CID 136593962
[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-cyclohexylmethanone
CID 136620106
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 21065443
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
CID 21067367
2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol
CID 88986815
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 71222106
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone
CID 90045967
1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
CID 21067253
2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide
CID 142870742
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 21066212
[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 89234663
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395

Frequently Asked Questions

What is the IUPAC name of 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (CID 143090387) is 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is NSCC(=O)N1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1.
What is the InChIKey of 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is IVEIADYEGNIXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O2S/c20-14-10-22-26-17(23-12-5-7-25(8-6-12)18(28)11-29-21)9-15(24-19(14)26)13-3-1-2-4-16(13)27/h1-4,9-10,12,23,27H,5-8,11,21H2.
What are the key properties of 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?
2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 477.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 143090387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).