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

C₄₀H₅₃ClN₁₄O₄ — CID 158955521

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

Tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 158955521) has the molecular formula C₄₀H₅₃ClN₁₄O₄ and a molecular weight of 829.41 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 158955521
• Molecular Formula: C₄₀H₅₃ClN₁₄O₄
• Molecular Weight: 829.41 g/mol
• Exact Mass: 828.41
• IUPAC Name: tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
• InChI: InChI=1S/C20H26ClN7O2.C20H27N7O2/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;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h8-10,12H,5-7,11,22H2,1-4H3;8-11,13H,5-7,12,21H2,1-4H3
• InChIKey: JLYLBCCGIJBNLP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 207.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.41
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of Tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 158955521) is tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

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

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

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

The InChIKey is JLYLBCCGIJBNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O2.C20H27N7O2/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;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h8-10,12H,5-7,11,22H2,1-4H3;8-11,13H,5-7,12,21H2,1-4H3.

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

Tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 829.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[7-amino-6-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158955521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158955521 — identifiers, structure, computed properties (public domain)

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