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

C28H27N7O3 — CID 118414251

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

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414251) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118414251
• Molecular Formula: C28H27N7O3
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc7c(c6)OCO7)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C28H27N7O3/c1-16-25(19-3-4-22-23(11-19)38-15-37-22)34-26(32-16)17-6-9-35(10-7-17)28-20-13-21(33-27(20)30-14-31-28)18-5-8-29-24(12-18)36-2/h3-5,8,11-14,17H,6-7,9-10,15H2,1-2H3,(H,32,34)(H,30,31,33)
• InChIKey: JDMVNYHSFNWFOZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 114.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118414251) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc7c(c6)OCO7)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1.

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

The InChIKey is JDMVNYHSFNWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-16-25(19-3-4-22-23(11-19)38-15-37-22)34-26(32-16)17-6-9-35(10-7-17)28-20-13-21(33-27(20)30-14-31-28)18-5-8-29-24(12-18)36-2/h3-5,8,11-14,17H,6-7,9-10,15H2,1-2H3,(H,32,34)(H,30,31,33).

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

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 509.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).