2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid

C25H27F3N6O2 — CID 156552014

IUPAC2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid
SMILESCC(C)(Cc1cccc(-c2nc(Nc3cncc(N4CCCCC4)n3)ncc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H27F3N6O2/c1-24(2,22(35)36)12-16-7-6-8-17(11-16)21-18(25(26,27)28)13-30-23(33-21)32-19-14-29-15-20(31-19)34-9-4-3-5-10-34/h6-8,11,13-15H,3-5,9-10,12H2,1-2H3,(H,35,36)(H,30,31,32,33)
InChIKeyIFRSFSPKSTWFAT-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.34
Rot. Bonds7

About 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid

2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 156552014) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID156552014
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid
SMILESCC(C)(Cc1cccc(-c2nc(Nc3cncc(N4CCCCC4)n3)ncc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H27F3N6O2/c1-24(2,22(35)36)12-16-7-6-8-17(11-16)21-18(25(26,27)28)13-30-23(33-21)32-19-14-29-15-20(31-19)34-9-4-3-5-10-34/h6-8,11,13-15H,3-5,9-10,12H2,1-2H3,(H,35,36)(H,30,31,32,33)
InChIKeyIFRSFSPKSTWFAT-UHFFFAOYSA-N
XLogP5.34
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid (CID 156552014) is 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid is CC(C)(Cc1cccc(-c2nc(Nc3cncc(N4CCCCC4)n3)ncc2C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is IFRSFSPKSTWFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-24(2,22(35)36)12-16-7-6-8-17(11-16)21-18(25(26,27)28)13-30-23(33-21)32-19-14-29-15-20(31-19)34-9-4-3-5-10-34/h6-8,11,13-15H,3-5,9-10,12H2,1-2H3,(H,35,36)(H,30,31,32,33).
What are the key properties of 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid?
2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 500.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-[2-[(6-piperidin-1-ylpyrazin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 156552014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).