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

C₃₅H₄₀Br₂N₁₄O₂ — CID 159335756

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

6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 159335756) has the molecular formula C₃₅H₄₀Br₂N₁₄O₂ and a molecular weight of 848.61 g/mol. Its IUPAC name is 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• PubChem CID: 159335756
• Molecular Formula: C₃₅H₄₀Br₂N₁₄O₂
• Molecular Weight: 848.61 g/mol
• Exact Mass: 846.18
• IUPAC Name: 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cnccn4)cnn3c(N)c2Br)C1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3cnccn3)cnn12
• InChI: InChI=1S/C20H24BrN7O2.C15H16BrN7/c1-20(2,3)30-19(29)27-8-4-5-12(11-27)16-15(21)17(22)28-18(26-16)13(9-25-28)14-10-23-6-7-24-14;16-12-13(9-2-1-3-18-6-9)22-15-10(7-21-23(15)14(12)17)11-8-19-4-5-20-11/h6-7,9-10,12H,4-5,8,11,22H2,1-3H3;4-5,7-9,18H,1-3,6,17H2
• InChIKey: LFMWZNKAULDMDG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 205.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The IUPAC name of 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 159335756) is 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The canonical SMILES for 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cnccn4)cnn3c(N)c2Br)C1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3cnccn3)cnn12.

What is the InChIKey of 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The InChIKey is LFMWZNKAULDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN7O2.C15H16BrN7/c1-20(2,3)30-19(29)27-8-4-5-12(11-27)16-15(21)17(22)28-18(26-16)13(9-25-28)14-10-23-6-7-24-14;16-12-13(9-2-1-3-18-6-9)22-15-10(7-21-23(15)14(12)17)11-8-19-4-5-20-11/h6-7,9-10,12H,4-5,8,11,22H2,1-3H3;4-5,7-9,18H,1-3,6,17H2.

What are the key properties of 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 848.61 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-piperidin-3-yl-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-(7-amino-6-bromo-3-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159335756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159335756 — identifiers, structure, computed properties (public domain)

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