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

C₃₀H₂₇N₇O₂ — CID 118413957

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

4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413957) has the molecular formula C₃₀H₂₇N₇O₂ and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118413957
• Molecular Formula: C₃₀H₂₇N₇O₂
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H27N7O2/c1-18-26(21-7-8-24-25(13-21)39-17-38-24)36-29(34-18)30(2)9-11-37(12-10-30)28-22-14-23(35-27(22)32-16-33-28)20-5-3-19(15-31)4-6-20/h3-8,13-14,16H,9-12,17H2,1-2H3,(H,34,36)(H,32,33,35)
• InChIKey: ZCQLSWHXBYCYDI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 115.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413957) is 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OCO2.

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

The InChIKey is ZCQLSWHXBYCYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-18-26(21-7-8-24-25(13-21)39-17-38-24)36-29(34-18)30(2)9-11-37(12-10-30)28-22-14-23(35-27(22)32-16-33-28)20-5-3-19(15-31)4-6-20/h3-8,13-14,16H,9-12,17H2,1-2H3,(H,34,36)(H,32,33,35).

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

4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 517.59 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118413957 — identifiers, structure, computed properties (public domain)

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