3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid

C29H35F4N7O2S — CID 130254287

About 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 130254287) has the molecular formula C29H35F4N7O2S and a molecular weight of 621.71 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
• PubChem CID: 130254287
• Molecular Formula: C29H35F4N7O2S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.25
• IUPAC Name: 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
• SMILES: Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCN(CCC(=O)O)[C@@H](C)C2)n1
• InChI: InChI=1S/C29H35F4N7O2S/c1-17-5-4-7-39(17)16-23-27(20-11-21(29(31,32)33)13-22(30)12-20)37-28(43-23)36-24-14-25(35-19(3)34-24)40-10-9-38(18(2)15-40)8-6-26(41)42/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,41,42)(H,34,35,36,37)/t17-,18+/m1/s1
• InChIKey: IFHJWGFOWSRANL-MSOLQXFVSA-N
• XLogP: 5.78
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 130254287) is 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid is Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCN(CCC(=O)O)[C@@H](C)C2)n1.

What is the InChIKey of 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?

The InChIKey is IFHJWGFOWSRANL-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H35F4N7O2S/c1-17-5-4-7-39(17)16-23-27(20-11-21(29(31,32)33)13-22(30)12-20)37-28(43-23)36-24-14-25(35-19(3)34-24)40-10-9-38(18(2)15-40)8-6-26(41)42/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,41,42)(H,34,35,36,37)/t17-,18+/m1/s1.

What are the key properties of 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid?

3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 621.71 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 130254287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).