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

C25H26FN7O4 — CID 22255311

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

2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile (PubChem CID 22255311) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile
• PubChem CID: 22255311
• Molecular Formula: C25H26FN7O4
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile
• SMILES: CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC#N)n3)[nH]2)OC1
• InChI: InChI=1S/C25H26FN7O4/c1-25(23(34)33-10-12-35-13-11-33)14-36-22(37-15-25)21-31-19(16-2-4-17(26)5-3-16)20(32-21)18-6-8-28-24(30-18)29-9-7-27/h2-6,8,22H,9-15H2,1H3,(H,31,32)(H,28,29,30)
• InChIKey: LOZLLPQYCHLFSI-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile (CID 22255311) is 2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile.

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

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

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

The InChIKey is LOZLLPQYCHLFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-25(23(34)33-10-12-35-13-11-33)14-36-22(37-15-25)21-31-19(16-2-4-17(26)5-3-16)20(32-21)18-6-8-28-24(30-18)29-9-7-27/h2-6,8,22H,9-15H2,1H3,(H,31,32)(H,28,29,30).

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

2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile has a molecular weight of 507.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile is sourced from PubChem (CID 22255311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).