tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate

C27H36BrN5O3 — CID 123359404

About tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate

tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate (PubChem CID 123359404) has the molecular formula C27H36BrN5O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate
• PubChem CID: 123359404
• Molecular Formula: C27H36BrN5O3
• Molecular Weight: 558.52 g/mol
• Exact Mass: 557.20
• IUPAC Name: tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate
• SMILES: C=C(Br)C(=CC)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1c1cc2nc(C3CC3)cc(C)n2n1
• InChI: InChI=1S/C27H36BrN5O3/c1-7-19(17(3)28)24(30-26(35)36-27(4,5)6)25(34)32-13-9-8-10-22(32)21-15-23-29-20(18-11-12-18)14-16(2)33(23)31-21/h7,14-15,18,22,24H,3,8-13H2,1-2,4-6H3,(H,30,35)
• InChIKey: CGKUYRPEPLCRBC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate (CID 123359404) is tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate is C=C(Br)C(=CC)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1c1cc2nc(C3CC3)cc(C)n2n1.

What is the InChIKey of tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate?

The InChIKey is CGKUYRPEPLCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN5O3/c1-7-19(17(3)28)24(30-26(35)36-27(4,5)6)25(34)32-13-9-8-10-22(32)21-15-23-29-20(18-11-12-18)14-16(2)33(23)31-21/h7,14-15,18,22,24H,3,8-13H2,1-2,4-6H3,(H,30,35).

What are the key properties of tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate?

tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate has a molecular weight of 558.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1-bromoethenyl)-1-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 123359404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).