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

C₄₆H₆₄Br₂N₁₄O₆ — CID 158074589

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

Tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 158074589) has the molecular formula C₄₆H₆₄Br₂N₁₄O₆ and a molecular weight of 1068.92 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-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-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 158074589
• Molecular Formula: C₄₆H₆₄Br₂N₁₄O₆
• Molecular Weight: 1068.92 g/mol
• Exact Mass: 1066.35
• IUPAC Name: tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CCOCN(COCC)c1c(Br)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
• InChI: InChI=1S/C26H38BrN7O4.C20H26BrN7O2/c1-7-36-16-33(17-37-8-2)24-21(27)22(18-10-9-11-32(15-18)25(35)38-26(3,4)5)30-23-20(13-29-34(23)24)19-12-28-31(6)14-19;1-20(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/h12-14,18H,7-11,15-17H2,1-6H3;8-10,12H,5-7,11,22H2,1-4H3
• InChIKey: FMFFRXBMLLXLIW-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 202.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.92
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-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-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 158074589) is tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-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-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-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-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCOCN(COCC)c1c(Br)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.

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

The InChIKey is FMFFRXBMLLXLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN7O4.C20H26BrN7O2/c1-7-36-16-33(17-37-8-2)24-21(27)22(18-10-9-11-32(15-18)25(35)38-26(3,4)5)30-23-20(13-29-34(23)24)19-12-28-31(6)14-19;1-20(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/h12-14,18H,7-11,15-17H2,1-6H3;8-10,12H,5-7,11,22H2,1-4H3.

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

Tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1068.92 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158074589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158074589 — identifiers, structure, computed properties (public domain)

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