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

C29H31N7O2 — CID 90114599

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

4-[4-[4-(3-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 90114599) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[4-[4-(3-ethoxyphenyl)-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-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 90114599
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 4-[4-[4-(3-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C)c1
• InChI: InChI=1S/C29H31N7O2/c1-4-38-22-7-5-6-21(14-22)26-18(2)33-27(35-26)19-9-12-36(13-10-19)29-23-16-24(34-28(23)31-17-32-29)20-8-11-30-25(15-20)37-3/h5-8,11,14-17,19H,4,9-10,12-13H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: LRANSWZLSNIOEP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-ethoxyphenyl)-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-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 90114599) is 4-[4-[4-(3-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is CCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccnc(OC)c6)cc45)CC3)[nH]c2C)c1.

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

The InChIKey is LRANSWZLSNIOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-4-38-22-7-5-6-21(14-22)26-18(2)33-27(35-26)19-9-12-36(13-10-19)29-23-16-24(34-28(23)31-17-32-29)20-8-11-30-25(15-20)37-3/h5-8,11,14-17,19H,4,9-10,12-13H2,1-3H3,(H,33,35)(H,31,32,34).

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

4-[4-[4-(3-ethoxyphenyl)-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 509.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-ethoxyphenyl)-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 90114599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).