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

C29H40FN7O2S — CID 118909528

IUPAC3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3C=C(N4CCN(CCC(=O)O)CC4)NC(C)=N3)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C29H40FN7O2S/c1-4-21-14-22(16-23(30)15-21)28-24(18-37-8-5-6-19(37)2)40-29(34-28)33-25-17-26(32-20(3)31-25)36-12-10-35(11-13-36)9-7-27(38)39/h14-17,19,25H,4-13,18H2,1-3H3,(H,31,32)(H,33,34)(H,38,39)/t19-,25?/m1/s1
InChIKeyZIDDFZIHPSXNFS-OEPVSBQMSA-N
MW569.75 g/mol
LogP4.19
Rot. Bonds10

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

3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909528) has the molecular formula C29H40FN7O2S and a molecular weight of 569.75 g/mol. Its IUPAC name is 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid
PubChem CID118909528
Molecular FormulaC29H40FN7O2S
Molecular Weight569.75 g/mol
Exact Mass569.29
IUPAC Name3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3C=C(N4CCN(CCC(=O)O)CC4)NC(C)=N3)sc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C29H40FN7O2S/c1-4-21-14-22(16-23(30)15-21)28-24(18-37-8-5-6-19(37)2)40-29(34-28)33-25-17-26(32-20(3)31-25)36-12-10-35(11-13-36)9-7-27(38)39/h14-17,19,25H,4-13,18H2,1-3H3,(H,31,32)(H,33,34)(H,38,39)/t19-,25?/m1/s1
InChIKeyZIDDFZIHPSXNFS-OEPVSBQMSA-N
XLogP4.19
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid (CID 118909528) is 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid is CCc1cc(F)cc(-c2nc(NC3C=C(N4CCN(CCC(=O)O)CC4)NC(C)=N3)sc2CN2CCC[C@H]2C)c1.
What is the InChIKey of 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid?
The InChIKey is ZIDDFZIHPSXNFS-OEPVSBQMSA-N. The full InChI is InChI=1S/C29H40FN7O2S/c1-4-21-14-22(16-23(30)15-21)28-24(18-37-8-5-6-19(37)2)40-29(34-28)33-25-17-26(32-20(3)31-25)36-12-10-35(11-13-36)9-7-27(38)39/h14-17,19,25H,4-13,18H2,1-3H3,(H,31,32)(H,33,34)(H,38,39)/t19-,25?/m1/s1.
What are the key properties of 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid?
3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid has a molecular weight of 569.75 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).