tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate

C22H29BrN6O2S — CID 16666507

IUPACtert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCCC(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C22H29BrN6O2S/c1-22(2,3)31-21(30)25-7-9-28-8-4-5-14(12-28)18-17(23)19(24)29-20(27-18)16(11-26-29)15-6-10-32-13-15/h6,10-11,13-14H,4-5,7-9,12,24H2,1-3H3,(H,25,30)
InChIKeyAQSYFQWDPGXRSU-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate (PubChem CID 16666507) has the molecular formula C22H29BrN6O2S and a molecular weight of 521.49 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(7-amino-6-bromo-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-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
PubChem CID16666507
Molecular FormulaC22H29BrN6O2S
Molecular Weight521.49 g/mol
Exact Mass520.13
IUPAC Nametert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCCC(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1
InChIInChI=1S/C22H29BrN6O2S/c1-22(2,3)31-21(30)25-7-9-28-8-4-5-14(12-28)18-17(23)19(24)29-20(27-18)16(11-26-29)15-6-10-32-13-15/h6,10-11,13-14H,4-5,7-9,12,24H2,1-3H3,(H,25,30)
InChIKeyAQSYFQWDPGXRSU-UHFFFAOYSA-N
XLogP4.51
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.51
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-6-bromo-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-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate (CID 16666507) is tert-butyl N-[2-[3-(7-amino-6-bromo-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-6-bromo-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-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCCC(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1.
What is the InChIKey of tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate?
The InChIKey is AQSYFQWDPGXRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O2S/c1-22(2,3)31-21(30)25-7-9-28-8-4-5-14(12-28)18-17(23)19(24)29-20(27-18)16(11-26-29)15-6-10-32-13-15/h6,10-11,13-14H,4-5,7-9,12,24H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate has a molecular weight of 521.49 g/mol, XLogP of 4.51, 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-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 16666507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).