[2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C29H30FN7O4 — CID 22255430

About [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22255430) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 22255430
• Molecular Formula: C29H30FN7O4
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• SMILES: CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccn4)n3)[nH]2)OC1
• InChI: InChI=1S/C29H30FN7O4/c1-29(27(38)37-12-14-39-15-13-37)17-40-26(41-18-29)25-35-23(19-5-7-20(30)8-6-19)24(36-25)22-9-11-32-28(34-22)33-16-21-4-2-3-10-31-21/h2-11,26H,12-18H2,1H3,(H,35,36)(H,32,33,34)
• InChIKey: ZICJGLMZBCLGEG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 127.38 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	559.60
LogP ≤ 5	3.59
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-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22255430) is [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccn4)n3)[nH]2)OC1.

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

The InChIKey is ZICJGLMZBCLGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-29(27(38)37-12-14-39-15-13-37)17-40-26(41-18-29)25-35-23(19-5-7-20(30)8-6-19)24(36-25)22-9-11-32-28(34-22)33-16-21-4-2-3-10-31-21/h2-11,26H,12-18H2,1H3,(H,35,36)(H,32,33,34).

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

[2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 559.60 g/mol, XLogP of 3.59, 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-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22255430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).