4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide

C29H41FN6O2 — CID 118254925

About 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide

4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 118254925) has the molecular formula C29H41FN6O2 and a molecular weight of 524.69 g/mol. Its IUPAC name is 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide
• PubChem CID: 118254925
• Molecular Formula: C29H41FN6O2
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.33
• IUPAC Name: 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide
• SMILES: COCc1ccc(-c2nc(N3CCN(C(=O)NC4(C)CCN5CCC4CC5)CC3C(C)C)ncc2F)cc1
• InChI: InChI=1S/C29H41FN6O2/c1-20(2)25-18-35(28(37)33-29(3)11-14-34-12-9-23(29)10-13-34)15-16-36(25)27-31-17-24(30)26(32-27)22-7-5-21(6-8-22)19-38-4/h5-8,17,20,23,25H,9-16,18-19H2,1-4H3,(H,33,37)
• InChIKey: ZZJHFVGOGGLHIW-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide?

The IUPAC name of 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide (CID 118254925) is 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide?

The canonical SMILES for 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide is COCc1ccc(-c2nc(N3CCN(C(=O)NC4(C)CCN5CCC4CC5)CC3C(C)C)ncc2F)cc1.

What is the InChIKey of 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide?

The InChIKey is ZZJHFVGOGGLHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN6O2/c1-20(2)25-18-35(28(37)33-29(3)11-14-34-12-9-23(29)10-13-34)15-16-36(25)27-31-17-24(30)26(32-27)22-7-5-21(6-8-22)19-38-4/h5-8,17,20,23,25H,9-16,18-19H2,1-4H3,(H,33,37).

What are the key properties of 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide?

4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 118254925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).