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

C₂₈H₂₉N₇O₂ — CID 118413894

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

4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413894) has the molecular formula C₂₈H₂₉N₇O₂ and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413894
• Molecular Formula: C₂₈H₂₉N₇O₂
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: 4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C)c1
• InChI: InChI=1S/C28H29N7O2/c1-17-25(20-5-4-6-21(13-20)36-2)34-26(32-17)18-8-11-35(12-9-18)28-22-15-23(33-27(22)30-16-31-28)19-7-10-29-24(14-19)37-3/h4-7,10,13-16,18H,8-9,11-12H2,1-3H3,(H,32,34)(H,30,31,33)
• InChIKey: RCPSNCPXDMODMR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413894) is 4-[4-[4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C)c1.

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

The InChIKey is RCPSNCPXDMODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-17-25(20-5-4-6-21(13-20)36-2)34-26(32-17)18-8-11-35(12-9-18)28-22-15-23(33-27(22)30-16-31-28)19-7-10-29-24(14-19)37-3/h4-7,10,13-16,18H,8-9,11-12H2,1-3H3,(H,32,34)(H,30,31,33).

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

4-[4-[4-(3-methoxyphenyl)-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 495.59 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-methoxyphenyl)-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 118413894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118413894 — identifiers, structure, computed properties (public domain)

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