5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C23H29FN6O2 — CID 176560400

About 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 176560400) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
• PubChem CID: 176560400
• Molecular Formula: C23H29FN6O2
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.23
• IUPAC Name: 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
• SMILES: CCc1cnc(C23CCC(N4CCN(c5ccc(C(=O)NC)nc5F)CC4)C2C3)[nH]c1=O
• InChI: InChI=1S/C23H29FN6O2/c1-3-14-13-26-22(28-20(14)31)23-7-6-17(15(23)12-23)29-8-10-30(11-9-29)18-5-4-16(21(32)25-2)27-19(18)24/h4-5,13,15,17H,3,6-12H2,1-2H3,(H,25,32)(H,26,28,31)
• InChIKey: TUWAIPHEGVMEJO-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 176560400) is 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CCc1cnc(C23CCC(N4CCN(c5ccc(C(=O)NC)nc5F)CC4)C2C3)[nH]c1=O.

What is the InChIKey of 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

The InChIKey is TUWAIPHEGVMEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-3-14-13-26-22(28-20(14)31)23-7-6-17(15(23)12-23)29-8-10-30(11-9-29)18-5-4-16(21(32)25-2)27-19(18)24/h4-5,13,15,17H,3,6-12H2,1-2H3,(H,25,32)(H,26,28,31).

What are the key properties of 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?

5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176560400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).