N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C25H29FN6O4 — CID 54077385

About N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54077385) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54077385
• Molecular Formula: C25H29FN6O4
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CC1(C(=O)NC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCO)n3)[nH]2)OC1
• InChI: InChI=1S/C25H29FN6O4/c1-25(23(34)29-17-7-8-17)13-35-22(36-14-25)21-31-19(15-3-5-16(26)6-4-15)20(32-21)18-9-11-28-24(30-18)27-10-2-12-33/h3-6,9,11,17,22,33H,2,7-8,10,12-14H2,1H3,(H,29,34)(H,31,32)(H,27,28,30)
• InChIKey: MKQQRBALQFYWER-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 134.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54077385) is N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NC2CC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCO)n3)[nH]2)OC1.

What is the InChIKey of N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The InChIKey is MKQQRBALQFYWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-25(23(34)29-17-7-8-17)13-35-22(36-14-25)21-31-19(15-3-5-16(26)6-4-15)20(32-21)18-9-11-28-24(30-18)27-10-2-12-33/h3-6,9,11,17,22,33H,2,7-8,10,12-14H2,1H3,(H,29,34)(H,31,32)(H,27,28,30).

What are the key properties of N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54077385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).