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

C28H30FN7O3 — CID 22255509

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

N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (PubChem CID 22255509) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
• PubChem CID: 22255509
• Molecular Formula: C28H30FN7O3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
• SMILES: CC1(CNC(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN)n3)[nH]2)OC1
• InChI: InChI=1S/C28H30FN7O3/c1-28(15-33-25(37)19-5-3-2-4-6-19)16-38-26(39-17-28)24-35-22(18-7-9-20(29)10-8-18)23(36-24)21-11-13-31-27(34-21)32-14-12-30/h2-11,13,26H,12,14-17,30H2,1H3,(H,33,37)(H,35,36)(H,31,32,34)
• InChIKey: KVQCQVKTBUMYEU-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 140.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (CID 22255509) is N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is CC1(CNC(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN)n3)[nH]2)OC1.

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

The InChIKey is KVQCQVKTBUMYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-28(15-33-25(37)19-5-3-2-4-6-19)16-38-26(39-17-28)24-35-22(18-7-9-20(29)10-8-18)23(36-24)21-11-13-31-27(34-21)32-14-12-30/h2-11,13,26H,12,14-17,30H2,1H3,(H,33,37)(H,35,36)(H,31,32,34).

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

N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide has a molecular weight of 531.59 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is sourced from PubChem (CID 22255509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).