2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid

C27H31FN4O3 — CID 135216211

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216211) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 135216211
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(-c2ncc(OCCc3ccc(F)cc3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C27H31FN4O3/c1-18-22(14-24(33)34)25(32-11-9-27(2,3)10-12-32)23(17-29-18)26-30-15-21(16-31-26)35-13-8-19-4-6-20(28)7-5-19/h4-7,15-17H,8-14H2,1-3H3,(H,33,34)
• InChIKey: DNNCAYBRDJHTJO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid (CID 135216211) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2ncc(OCCc3ccc(F)cc3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is DNNCAYBRDJHTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18-22(14-24(33)34)25(32-11-9-27(2,3)10-12-32)23(17-29-18)26-30-15-21(16-31-26)35-13-8-19-4-6-20(28)7-5-19/h4-7,15-17H,8-14H2,1-3H3,(H,33,34).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 478.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).