tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C40H49BrN10O4S2 — CID 158831043

IUPACtert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1
InChIInChI=1S/C20H24BrN5O2S.C20H25N5O2S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;1-20(2,3)27-19(26)24-8-4-6-13(12-24)15-10-17(21)25-18(23-15)14(11-22-25)16-7-5-9-28-16/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;5,7,9-11,13H,4,6,8,12,21H2,1-3H3
InChIKeyIXAXFZGOQHJDNU-UHFFFAOYSA-N
MW877.94 g/mol
LogP9.07
Rot. Bonds4

About tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 158831043) has the molecular formula C40H49BrN10O4S2 and a molecular weight of 877.94 g/mol. Its IUPAC name is tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID158831043
Molecular FormulaC40H49BrN10O4S2
Molecular Weight877.94 g/mol
Exact Mass876.26
IUPAC Nametert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1
InChIInChI=1S/C20H24BrN5O2S.C20H25N5O2S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;1-20(2,3)27-19(26)24-8-4-6-13(12-24)15-10-17(21)25-18(23-15)14(11-22-25)16-7-5-9-28-16/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;5,7,9-11,13H,4,6,8,12,21H2,1-3H3
InChIKeyIXAXFZGOQHJDNU-UHFFFAOYSA-N
XLogP9.07
TPSA171.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.94
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(2-methyl-3-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 16670175
tert-butyl 4-[3-methyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169697362
Tert-butyl 4-(2-methyl-3-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 24865425
tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
CID 16666507
1-[3-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 21065341
1-[3-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 21065344
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 21065359
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 21065361
(E)-1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 21065437
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067158
Tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 58972274
Tert-butyl 3-[7-amino-3-(4-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58972314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 158831043) is tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3ncc(-c4cccs4)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccs4)cnn3c(N)c2Br)C1.
What is the InChIKey of tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is IXAXFZGOQHJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S.C20H25N5O2S/c1-20(2,3)28-19(27)25-8-4-6-12(11-25)16-15(21)17(22)26-18(24-16)13(10-23-26)14-7-5-9-29-14;1-20(2,3)27-19(26)24-8-4-6-13(12-24)15-10-17(21)25-18(23-15)14(11-22-25)16-7-5-9-28-16/h5,7,9-10,12H,4,6,8,11,22H2,1-3H3;5,7,9-11,13H,4,6,8,12,21H2,1-3H3.
What are the key properties of tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 877.94 g/mol, XLogP of 9.07, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158831043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).