[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone

C27H31FN6O3 — CID 22255641

About [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone

[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone (PubChem CID 22255641) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
• PubChem CID: 22255641
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
• SMILES: CC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1
• InChI: InChI=1S/C27H31FN6O3/c1-27(25(35)34-13-3-2-4-14-34)15-36-24(37-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)20-11-12-29-26(31-20)30-19-9-10-19/h5-8,11-12,19,24H,2-4,9-10,13-16H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: NYQZVQICYBMSAG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone (CID 22255641) is [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone.

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

The canonical SMILES for [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone is CC1(C(=O)N2CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1.

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

The InChIKey is NYQZVQICYBMSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-27(25(35)34-13-3-2-4-14-34)15-36-24(37-16-27)23-32-21(17-5-7-18(28)8-6-17)22(33-23)20-11-12-29-26(31-20)30-19-9-10-19/h5-8,11-12,19,24H,2-4,9-10,13-16H2,1H3,(H,32,33)(H,29,30,31).

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

[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone has a molecular weight of 506.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).