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

C28H28ClN7O — CID 118413980

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

4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413980) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)-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-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413980
• Molecular Formula: C28H28ClN7O
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.20
• IUPAC Name: 4-[4-[4-(4-chlorophenyl)-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(-c6ccc(Cl)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C28H28ClN7O/c1-17-24(18-4-7-20(29)8-5-18)35-27(33-17)28(2)10-12-36(13-11-28)26-21-14-22(34-25(21)31-16-32-26)19-6-9-23(37-3)30-15-19/h4-9,14-16H,10-13H2,1-3H3,(H,33,35)(H,31,32,34)
• InChIKey: HNKGRUIVPOMPDQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chlorophenyl)-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-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413980) is 4-[4-[4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c6ccc(Cl)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1.

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

The InChIKey is HNKGRUIVPOMPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c1-17-24(18-4-7-20(29)8-5-18)35-27(33-17)28(2)10-12-36(13-11-28)26-21-14-22(34-25(21)31-16-32-26)19-6-9-23(37-3)30-15-19/h4-9,14-16H,10-13H2,1-3H3,(H,33,35)(H,31,32,34).

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

4-[4-[4-(4-chlorophenyl)-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 514.03 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-chlorophenyl)-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 118413980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).