4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

C29H27FN6O2 — CID 118414182

About 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414182) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118414182
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H27FN6O2/c1-17-26(20-4-7-24-25(14-20)38-13-12-37-24)35-27(33-17)19-8-10-36(11-9-19)29-22-15-23(34-28(22)31-16-32-29)18-2-5-21(30)6-3-18/h2-7,14-16,19H,8-13H2,1H3,(H,33,35)(H,31,32,34)
• InChIKey: NDWCZLTYMRXTGS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118414182) is 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is NDWCZLTYMRXTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-17-26(20-4-7-24-25(14-20)38-13-12-37-24)35-27(33-17)19-8-10-36(11-9-19)29-22-15-23(34-28(22)31-16-32-29)18-2-5-21(30)6-3-18/h2-7,14-16,19H,8-13H2,1H3,(H,33,35)(H,31,32,34).

What are the key properties of 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 510.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).