3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile

C26H28FN7O4 — CID 22255060

About 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile

3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile (PubChem CID 22255060) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile
• PubChem CID: 22255060
• Molecular Formula: C26H28FN7O4
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.22
• IUPAC Name: 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile
• SMILES: CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC#N)n3)[nH]2)OC1
• InChI: InChI=1S/C26H28FN7O4/c1-26(24(35)34-11-13-36-14-12-34)15-37-23(38-16-26)22-32-20(17-3-5-18(27)6-4-17)21(33-22)19-7-10-30-25(31-19)29-9-2-8-28/h3-7,10,23H,2,9,11-16H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: AZFIMQZHXQXLQZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile?

The IUPAC name of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile (CID 22255060) is 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile.

What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile?

The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile is CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC#N)n3)[nH]2)OC1.

What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile?

The InChIKey is AZFIMQZHXQXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-26(24(35)34-11-13-36-14-12-34)15-37-23(38-16-26)22-32-20(17-3-5-18(27)6-4-17)21(33-22)19-7-10-30-25(31-19)29-9-2-8-28/h3-7,10,23H,2,9,11-16H2,1H3,(H,32,33)(H,29,30,31).

What are the key properties of 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile?

3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 521.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 22255060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).