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

C29H30FN7O2 — CID 118413863

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

4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413863) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[4-[4-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413863
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[4-[4-(3-fluoro-4-methoxyphenyl)-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(OC)c(F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C29H30FN7O2/c1-17-25(18-5-7-23(38-3)21(30)13-18)36-28(34-17)29(2)9-11-37(12-10-29)27-20-14-22(35-26(20)32-16-33-27)19-6-8-24(39-4)31-15-19/h5-8,13-16H,9-12H2,1-4H3,(H,34,36)(H,32,33,35)
• InChIKey: LIEMHOXTSYGETN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413863) is 4-[4-[4-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-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(OC)c(F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1.

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

The InChIKey is LIEMHOXTSYGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-17-25(18-5-7-23(38-3)21(30)13-18)36-28(34-17)29(2)9-11-37(12-10-29)27-20-14-22(35-26(20)32-16-33-27)19-6-8-24(39-4)31-15-19/h5-8,13-16H,9-12H2,1-4H3,(H,34,36)(H,32,33,35).

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

4-[4-[4-(3-fluoro-4-methoxyphenyl)-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 527.60 g/mol, XLogP of 5.43, 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-fluoro-4-methoxyphenyl)-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 118413863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).