tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C21H26BrN5O2S — CID 58972323

IUPACtert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cs1
InChIInChI=1S/C21H26BrN5O2S/c1-12-8-14(11-30-12)15-9-24-27-18(23)16(22)17(25-19(15)27)13-6-5-7-26(10-13)20(28)29-21(2,3)4/h8-9,11,13H,5-7,10,23H2,1-4H3
InChIKeyIOUIZTRRFSNIFO-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.23
Rot. Bonds2

About tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58972323) has the molecular formula C21H26BrN5O2S and a molecular weight of 492.44 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID58972323
Molecular FormulaC21H26BrN5O2S
Molecular Weight492.44 g/mol
Exact Mass491.10
IUPAC Nametert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cs1
InChIInChI=1S/C21H26BrN5O2S/c1-12-8-14(11-30-12)15-9-24-27-18(23)16(22)17(25-19(15)27)13-6-5-7-26(10-13)20(28)29-21(2,3)4/h8-9,11,13H,5-7,10,23H2,1-4H3
InChIKeyIOUIZTRRFSNIFO-UHFFFAOYSA-N
XLogP5.23
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[7-amino-6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidine-1-carboxylate
CID 71108439
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59427789
tert-butyl 3-[7-[(3-methyl-1,2-oxazol-5-yl)amino]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 71102619
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(7-methoxy-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158161650
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 58173502
tert-butyl 2-[7-amino-6-bromo-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine-4-carboxylate
CID 71207636
tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 161488537
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58972323) is tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cc1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cs1.
What is the InChIKey of tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is IOUIZTRRFSNIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2S/c1-12-8-14(11-30-12)15-9-24-27-18(23)16(22)17(25-19(15)27)13-6-5-7-26(10-13)20(28)29-21(2,3)4/h8-9,11,13H,5-7,10,23H2,1-4H3.
What are the key properties of tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 492.44 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58972323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).