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

C₂₉H₂₉N₇O₃ — CID 118413956

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

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413956) has the molecular formula C₂₉H₂₉N₇O₃ and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-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]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413956
• Molecular Formula: C₂₉H₂₉N₇O₃
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6ccc7c(c6)OCO7)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C29H29N7O3/c1-17-25(18-4-6-22-23(12-18)39-16-38-22)35-28(33-17)29(2)8-10-36(11-9-29)27-20-13-21(34-26(20)31-15-32-27)19-5-7-24(37-3)30-14-19/h4-7,12-15H,8-11,16H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: XZIAFJIAGMSBFM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 114.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.01
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]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-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]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413956) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-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]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-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]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6ccc7c(c6)OCO7)c(C)[nH]5)CC4)ncnc3[nH]2)cn1.

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

The InChIKey is XZIAFJIAGMSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-17-25(18-4-6-22-23(12-18)39-16-38-22)35-28(33-17)29(2)8-10-36(11-9-29)27-20-13-21(34-26(20)31-15-32-27)19-5-7-24(37-3)30-14-19/h4-7,12-15H,8-11,16H2,1-3H3,(H,33,35)(H,31,32,34).

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

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 523.60 g/mol, XLogP of 5.01, 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]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118413956 — identifiers, structure, computed properties (public domain)

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