3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid

C30H41ClFN7O3S — CID 118909485

About 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid

3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (PubChem CID 118909485) has the molecular formula C30H41ClFN7O3S and a molecular weight of 634.22 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• PubChem CID: 118909485
• Molecular Formula: C30H41ClFN7O3S
• Molecular Weight: 634.22 g/mol
• Exact Mass: 633.27
• IUPAC Name: 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• SMILES: CCc1cc(-c2nc(NC3=C(F)C(N4CCN(CCC(=O)O)[C@H](COC)C4)=NCN3)sc2CN2CCC[C@H]2C)ccc1Cl
• InChI: InChI=1S/C30H41ClFN7O3S/c1-4-20-14-21(7-8-23(20)31)27-24(16-38-10-5-6-19(38)2)43-30(35-27)36-28-26(32)29(34-18-33-28)39-13-12-37(11-9-25(40)41)22(15-39)17-42-3/h7-8,14,19,22,33H,4-6,9-13,15-18H2,1-3H3,(H,35,36)(H,40,41)/t19-,22+/m1/s1
• InChIKey: LQYVYPNGPVGBHY-KNQAVFIVSA-N
• XLogP: 4.63
• TPSA: 105.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (CID 118909485) is 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is CCc1cc(-c2nc(NC3=C(F)C(N4CCN(CCC(=O)O)[C@H](COC)C4)=NCN3)sc2CN2CCC[C@H]2C)ccc1Cl.

What is the InChIKey of 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The InChIKey is LQYVYPNGPVGBHY-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H41ClFN7O3S/c1-4-20-14-21(7-8-23(20)31)27-24(16-38-10-5-6-19(38)2)43-30(35-27)36-28-26(32)29(34-18-33-28)39-13-12-37(11-9-25(40)41)22(15-39)17-42-3/h7-8,14,19,22,33H,4-6,9-13,15-18H2,1-3H3,(H,35,36)(H,40,41)/t19-,22+/m1/s1.

What are the key properties of 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid has a molecular weight of 634.22 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).