6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C₃₆H₄₅Br₂N₁₃O₂ — CID 159593185

About 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159593185) has the molecular formula C₃₆H₄₅Br₂N₁₃O₂ and a molecular weight of 851.65 g/mol. Its IUPAC name is 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 159593185
• Molecular Formula: C₃₆H₄₅Br₂N₁₃O₂
• Molecular Weight: 851.65 g/mol
• Exact Mass: 849.22
• IUPAC Name: 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
• InChI: InChI=1S/C20H26BrN7O2.C16H19BrN6/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13;1-22-9-11(7-19-22)12-8-20-23-15(18)13(17)14(21-16(12)23)10-5-3-2-4-6-10/h8-10,12H,5-7,11,22H2,1-4H3;7-10H,2-6,18H2,1H3
• InChIKey: MKMPFWJNEKCGTM-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 177.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.65
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 159593185) is 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCCC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.

What is the InChIKey of 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is MKMPFWJNEKCGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN7O2.C16H19BrN6/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13;1-22-9-11(7-19-22)12-8-20-23-15(18)13(17)14(21-16(12)23)10-5-3-2-4-6-10/h8-10,12H,5-7,11,22H2,1-4H3;7-10H,2-6,18H2,1H3.

What are the key properties of 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 851.65 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-cyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159593185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159593185 — identifiers, structure, computed properties (public domain)

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