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

C19H23BrN6O2S — CID 58972318

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

tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate (PubChem CID 58972318) has the molecular formula C19H23BrN6O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
• PubChem CID: 58972318
• Molecular Formula: C19H23BrN6O2S
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.08
• IUPAC Name: tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1
• InChI: InChI=1S/C19H23BrN6O2S/c1-19(2,3)28-18(27)23-12-4-6-25(9-12)17-14(20)15(21)26-16(24-17)13(8-22-26)11-5-7-29-10-11/h5,7-8,10,12H,4,6,9,21H2,1-3H3,(H,23,27)/t12-/m0/s1
• InChIKey: CABXBBFHVMECST-LBPRGKRZSA-N
• XLogP: 3.91
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate (CID 58972318) is tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc3c(-c4ccsc4)cnn3c(N)c2Br)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate?

The InChIKey is CABXBBFHVMECST-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23BrN6O2S/c1-19(2,3)28-18(27)23-12-4-6-25(9-12)17-14(20)15(21)26-16(24-17)13(8-22-26)11-5-7-29-10-11/h5,7-8,10,12H,4,6,9,21H2,1-3H3,(H,23,27)/t12-/m0/s1.

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

tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 479.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58972318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).