N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide

C29H31FN6O3 — CID 22255047

About N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide

N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (PubChem CID 22255047) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
• PubChem CID: 22255047
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
• SMILES: CC(C)Nc1nccc(-c2[nH]c(C3OCC(C)(CNC(=O)c4ccccc4)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C29H31FN6O3/c1-18(2)33-28-31-14-13-22(34-28)24-23(19-9-11-21(30)12-10-19)35-25(36-24)27-38-16-29(3,17-39-27)15-32-26(37)20-7-5-4-6-8-20/h4-14,18,27H,15-17H2,1-3H3,(H,32,37)(H,35,36)(H,31,33,34)
• InChIKey: SMDJJGSBFXPMQH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (CID 22255047) is N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.

What is the SMILES notation for N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is CC(C)Nc1nccc(-c2[nH]c(C3OCC(C)(CNC(=O)c4ccccc4)CO3)nc2-c2ccc(F)cc2)n1.

What is the InChIKey of N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

The InChIKey is SMDJJGSBFXPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-18(2)33-28-31-14-13-22(34-28)24-23(19-9-11-21(30)12-10-19)35-25(36-24)27-38-16-29(3,17-39-27)15-32-26(37)20-7-5-4-6-8-20/h4-14,18,27H,15-17H2,1-3H3,(H,32,37)(H,35,36)(H,31,33,34).

What are the key properties of N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?

N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide has a molecular weight of 530.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(4-fluorophenyl)-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is sourced from PubChem (CID 22255047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).