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

C29H29F2N7O — CID 118413820

About 4-[4-[4-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413820) has the molecular formula C29H29F2N7O and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[4-[4-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413820
• Molecular Formula: C29H29F2N7O
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: 4-[4-[4-[4-(difluoromethyl)phenyl]-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(C(F)F)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C29H29F2N7O/c1-17-24(18-4-6-19(7-5-18)25(30)31)37-28(35-17)29(2)10-12-38(13-11-29)27-21-14-22(36-26(21)33-16-34-27)20-8-9-23(39-3)32-15-20/h4-9,14-16,25H,10-13H2,1-3H3,(H,35,37)(H,33,34,36)
• InChIKey: XOHMEGQKAHGRES-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413820) is 4-[4-[4-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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(C(F)F)cc6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1.

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

The InChIKey is XOHMEGQKAHGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O/c1-17-24(18-4-6-19(7-5-18)25(30)31)37-28(35-17)29(2)10-12-38(13-11-29)27-21-14-22(36-26(21)33-16-34-27)20-8-9-23(39-3)32-15-20/h4-9,14-16,25H,10-13H2,1-3H3,(H,35,37)(H,33,34,36).

What are the key properties of 4-[4-[4-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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 529.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(difluoromethyl)phenyl]-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 118413820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).