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

C29H32FN7O4 — CID 22254836

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

[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22254836) has the molecular formula C29H32FN7O4 and a molecular weight of 561.62 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 22254836
• Molecular Formula: C29H32FN7O4
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.25
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCc5ccco5)n4)[nH]3)OC2)CC1
• InChI: InChI=1S/C29H32FN7O4/c1-29(27(38)37-13-11-36(2)12-14-37)17-40-26(41-18-29)25-34-23(19-5-7-20(30)8-6-19)24(35-25)22-9-10-31-28(33-22)32-16-21-4-3-15-39-21/h3-10,15,26H,11-14,16-18H2,1-2H3,(H,34,35)(H,31,32,33)
• InChIKey: WKTJQJXYBLXIII-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 121.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 22254836) is [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCc5ccco5)n4)[nH]3)OC2)CC1.

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

The InChIKey is WKTJQJXYBLXIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O4/c1-29(27(38)37-13-11-36(2)12-14-37)17-40-26(41-18-29)25-34-23(19-5-7-20(30)8-6-19)24(35-25)22-9-10-31-28(33-22)32-16-21-4-3-15-39-21/h3-10,15,26H,11-14,16-18H2,1-2H3,(H,34,35)(H,31,32,33).

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

[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 561.62 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22254836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).