tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate

C22H30N6O2S — CID 58972346

IUPACtert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCCC(c2cc(N)n3ncc(-c4ccsc4)c3n2)C1
InChIInChI=1S/C22H30N6O2S/c1-22(2,3)30-21(29)24-7-9-27-8-4-5-15(13-27)18-11-19(23)28-20(26-18)17(12-25-28)16-6-10-31-14-16/h6,10-12,14-15H,4-5,7-9,13,23H2,1-3H3,(H,24,29)
InChIKeyJRZCFQXYOUCLGP-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate (PubChem CID 58972346) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
PubChem CID58972346
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Nametert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCCC(c2cc(N)n3ncc(-c4ccsc4)c3n2)C1
InChIInChI=1S/C22H30N6O2S/c1-22(2,3)30-21(29)24-7-9-27-8-4-5-15(13-27)18-11-19(23)28-20(26-18)17(12-25-28)16-6-10-31-14-16/h6,10-12,14-15H,4-5,7-9,13,23H2,1-3H3,(H,24,29)
InChIKeyJRZCFQXYOUCLGP-UHFFFAOYSA-N
XLogP3.74
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate (CID 58972346) is tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCCC(c2cc(N)n3ncc(-c4ccsc4)c3n2)C1.
What is the InChIKey of tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate?
The InChIKey is JRZCFQXYOUCLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-22(2,3)30-21(29)24-7-9-27-8-4-5-15(13-27)18-11-19(23)28-20(26-18)17(12-25-28)16-6-10-31-14-16/h6,10-12,14-15H,4-5,7-9,13,23H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate has a molecular weight of 442.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(7-amino-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58972346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).