N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide

C31H29FN6O4 — CID 22255185

About N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide

N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (PubChem CID 22255185) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
• PubChem CID: 22255185
• Molecular Formula: C31H29FN6O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.22
• IUPAC Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
• SMILES: CC1(CNC(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
• InChI: InChI=1S/C31H29FN6O4/c1-31(17-35-28(39)21-6-3-2-4-7-21)18-41-29(42-19-31)27-37-25(20-9-11-22(32)12-10-20)26(38-27)24-13-14-33-30(36-24)34-16-23-8-5-15-40-23/h2-15,29H,16-19H2,1H3,(H,35,39)(H,37,38)(H,33,34,36)
• InChIKey: PYNPDWREKZMHFL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 127.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (CID 22255185) is N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.

What is the SMILES notation for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is CC1(CNC(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.

What is the InChIKey of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

The InChIKey is PYNPDWREKZMHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-31(17-35-28(39)21-6-3-2-4-7-21)18-41-29(42-19-31)27-37-25(20-9-11-22(32)12-10-20)26(38-27)24-13-14-33-30(36-24)34-16-23-8-5-15-40-23/h2-15,29H,16-19H2,1H3,(H,35,39)(H,37,38)(H,33,34,36).

What are the key properties of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide has a molecular weight of 568.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is sourced from PubChem (CID 22255185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).