3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid

C30H39FN6O2S — CID 130254073

About 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid

3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid (PubChem CID 130254073) has the molecular formula C30H39FN6O2S and a molecular weight of 566.75 g/mol. Its IUPAC name is 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid
• PubChem CID: 130254073
• Molecular Formula: C30H39FN6O2S
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.28
• IUPAC Name: 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid
• SMILES: CCc1cc(F)cc(-c2nc(Nc3cc(N4CCC(CCC(=O)O)CC4)nc(C)n3)sc2CN2CCC[C@H]2C)c1
• InChI: InChI=1S/C30H39FN6O2S/c1-4-21-14-23(16-24(31)15-21)29-25(18-37-11-5-6-19(37)2)40-30(35-29)34-26-17-27(33-20(3)32-26)36-12-9-22(10-13-36)7-8-28(38)39/h14-17,19,22H,4-13,18H2,1-3H3,(H,38,39)(H,32,33,34,35)/t19-/m1/s1
• InChIKey: JLVKYRRLGNBPOA-LJQANCHMSA-N
• XLogP: 6.42
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?

The IUPAC name of 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid (CID 130254073) is 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?

The canonical SMILES for 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid is CCc1cc(F)cc(-c2nc(Nc3cc(N4CCC(CCC(=O)O)CC4)nc(C)n3)sc2CN2CCC[C@H]2C)c1.

What is the InChIKey of 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?

The InChIKey is JLVKYRRLGNBPOA-LJQANCHMSA-N. The full InChI is InChI=1S/C30H39FN6O2S/c1-4-21-14-23(16-24(31)15-21)29-25(18-37-11-5-6-19(37)2)40-30(35-29)34-26-17-27(33-20(3)32-26)36-12-9-22(10-13-36)7-8-28(38)39/h14-17,19,22H,4-13,18H2,1-3H3,(H,38,39)(H,32,33,34,35)/t19-/m1/s1.

What are the key properties of 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?

3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid has a molecular weight of 566.75 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 130254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).