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

C24H33BrN6O2S — CID 70951469

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

tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 70951469) has the molecular formula C24H33BrN6O2S and a molecular weight of 549.54 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 70951469
• Molecular Formula: C24H33BrN6O2S
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.16
• IUPAC Name: tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate
• SMILES: CN(C)c1c(Br)c(C2CCCN(CCNC(=O)OC(C)(C)C)C2)nc2c(-c3ccsc3)cnn12
• InChI: InChI=1S/C24H33BrN6O2S/c1-24(2,3)33-23(32)26-9-11-30-10-6-7-16(14-30)20-19(25)22(29(4)5)31-21(28-20)18(13-27-31)17-8-12-34-15-17/h8,12-13,15-16H,6-7,9-11,14H2,1-5H3,(H,26,32)
• InChIKey: DQYMAYMPTRRPHC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate (CID 70951469) is tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-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-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate is CN(C)c1c(Br)c(C2CCCN(CCNC(=O)OC(C)(C)C)C2)nc2c(-c3ccsc3)cnn12.

What is the InChIKey of tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate?

The InChIKey is DQYMAYMPTRRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN6O2S/c1-24(2,3)33-23(32)26-9-11-30-10-6-7-16(14-30)20-19(25)22(29(4)5)31-21(28-20)18(13-27-31)17-8-12-34-15-17/h8,12-13,15-16H,6-7,9-11,14H2,1-5H3,(H,26,32).

What are the key properties of tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 549.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[6-bromo-7-(dimethylamino)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 70951469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).