2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid

C33H35F2N5O3 — CID 135216491

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid (PubChem CID 135216491) has the molecular formula C33H35F2N5O3 and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid
• PubChem CID: 135216491
• Molecular Formula: C33H35F2N5O3
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid
• SMILES: Cc1nc(Nc2ncccn2)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C33H35F2N5O3/c1-21-25(20-28(41)42)30(40-16-12-33(2,3)13-17-40)29(31(38-21)39-32-36-14-4-15-37-32)23-7-10-27(26(35)19-23)43-18-11-22-5-8-24(34)9-6-22/h4-10,14-15,19H,11-13,16-18,20H2,1-3H3,(H,41,42)(H,36,37,38,39)
• InChIKey: MHDIIZQRLUNMON-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid (CID 135216491) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid is Cc1nc(Nc2ncccn2)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid?

The InChIKey is MHDIIZQRLUNMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O3/c1-21-25(20-28(41)42)30(40-16-12-33(2,3)13-17-40)29(31(38-21)39-32-36-14-4-15-37-32)23-7-10-27(26(35)19-23)43-18-11-22-5-8-24(34)9-6-22/h4-10,14-15,19H,11-13,16-18,20H2,1-3H3,(H,41,42)(H,36,37,38,39).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid has a molecular weight of 587.67 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).