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

C27H27FN6O3S — CID 54518846

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

N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54518846) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)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-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54518846
• Molecular Formula: C27H27FN6O3S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)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(NCc4cccs4)n3)[nH]2)OC1
• InChI: InChI=1S/C27H27FN6O3S/c1-27(25(35)31-18-8-9-18)14-36-24(37-15-27)23-33-21(16-4-6-17(28)7-5-16)22(34-23)20-10-11-29-26(32-20)30-13-19-3-2-12-38-19/h2-7,10-12,18,24H,8-9,13-15H2,1H3,(H,31,35)(H,33,34)(H,29,30,32)
• InChIKey: YOIIVIZTJCYGCC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)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-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54518846) is N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)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-(thiophen-2-ylmethylamino)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-(thiophen-2-ylmethylamino)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(NCc4cccs4)n3)[nH]2)OC1.

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

The InChIKey is YOIIVIZTJCYGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-27(25(35)31-18-8-9-18)14-36-24(37-15-27)23-33-21(16-4-6-17(28)7-5-16)22(34-23)20-10-11-29-26(32-20)30-13-19-3-2-12-38-19/h2-7,10-12,18,24H,8-9,13-15H2,1H3,(H,31,35)(H,33,34)(H,29,30,32).

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

N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 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-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54518846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).