4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

C24H24F2N6O2 — CID 118413819

About 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413819) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413819
• Molecular Formula: C24H24F2N6O2
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.19
• IUPAC Name: 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1cc2c(N3CCC(C)(c4nc(-c5ccc6c(c5)OC(F)(F)O6)c(C)[nH]4)CC3)ncnc2[nH]1
• InChI: InChI=1S/C24H24F2N6O2/c1-13-10-16-20(29-13)27-12-28-21(16)32-8-6-23(3,7-9-32)22-30-14(2)19(31-22)15-4-5-17-18(11-15)34-24(25,26)33-17/h4-5,10-12H,6-9H2,1-3H3,(H,30,31)(H,27,28,29)
• InChIKey: XXGZGOIOGHNZNG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 118413819) is 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is Cc1cc2c(N3CCC(C)(c4nc(-c5ccc6c(c5)OC(F)(F)O6)c(C)[nH]4)CC3)ncnc2[nH]1.

What is the InChIKey of 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is XXGZGOIOGHNZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-13-10-16-20(29-13)27-12-28-21(16)32-8-6-23(3,7-9-32)22-30-14(2)19(31-22)15-4-5-17-18(11-15)34-24(25,26)33-17/h4-5,10-12H,6-9H2,1-3H3,(H,30,31)(H,27,28,29).

What are the key properties of 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 466.49 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).