3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide

C30H39FN4O5 — CID 170159776

About 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide (PubChem CID 170159776) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide
• PubChem CID: 170159776
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide
• SMILES: CCC1(CC)CC(=O)N(C(CCOC)c2cc(F)cc(C(=O)NC3c4ccccc4OC3(C)COC)c2)C(N)=N1
• InChI: InChI=1S/C30H39FN4O5/c1-6-30(7-2)17-25(36)35(28(32)34-30)23(12-13-38-4)19-14-20(16-21(31)15-19)27(37)33-26-22-10-8-9-11-24(22)40-29(26,3)18-39-5/h8-11,14-16,23,26H,6-7,12-13,17-18H2,1-5H3,(H2,32,34)(H,33,37)
• InChIKey: FFNOQPJOUDTUKL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 115.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide?

The IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide (CID 170159776) is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide.

What is the SMILES notation for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide?

The canonical SMILES for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide is CCC1(CC)CC(=O)N(C(CCOC)c2cc(F)cc(C(=O)NC3c4ccccc4OC3(C)COC)c2)C(N)=N1.

What is the InChIKey of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide?

The InChIKey is FFNOQPJOUDTUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-6-30(7-2)17-25(36)35(28(32)34-30)23(12-13-38-4)19-14-20(16-21(31)15-19)27(37)33-26-22-10-8-9-11-24(22)40-29(26,3)18-39-5/h8-11,14-16,23,26H,6-7,12-13,17-18H2,1-5H3,(H2,32,34)(H,33,37).

What are the key properties of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide?

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide has a molecular weight of 554.66 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-5-fluoro-N-[2-(methoxymethyl)-2-methyl-3H-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 170159776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).