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

C30H31N7O2 — CID 118413910

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

4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 118413910) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
• PubChem CID: 118413910
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
• SMILES: COc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C(N)=O)cc6)cc45)CC3)[nH]c2C)c1
• InChI: InChI=1S/C30H31N7O2/c1-18-25(21-5-4-6-22(15-21)39-3)36-29(34-18)30(2)11-13-37(14-12-30)28-23-16-24(35-27(23)32-17-33-28)19-7-9-20(10-8-19)26(31)38/h4-10,15-17H,11-14H2,1-3H3,(H2,31,38)(H,34,36)(H,32,33,35)
• InChIKey: YVTMMPXIPJEWFJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 125.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 118413910) is 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

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

The canonical SMILES for 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is COc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C(N)=O)cc6)cc45)CC3)[nH]c2C)c1.

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

The InChIKey is YVTMMPXIPJEWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-18-25(21-5-4-6-22(15-21)39-3)36-29(34-18)30(2)11-13-37(14-12-30)28-23-16-24(35-27(23)32-17-33-28)19-7-9-20(10-8-19)26(31)38/h4-10,15-17H,11-14H2,1-3H3,(H2,31,38)(H,34,36)(H,32,33,35).

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

4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 521.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 118413910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).