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

C30H41F2N7O2S — CID 118909348

IUPAC3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3=C(F)C(N4CCN(CCC(=O)O)CC4)=NCN3)sc2N2CCC(C)(CC)CC2)c1
InChIInChI=1S/C30H41F2N7O2S/c1-4-20-16-21(18-22(31)17-20)25-28(39-10-7-30(3,5-2)8-11-39)42-29(35-25)36-26-24(32)27(34-19-33-26)38-14-12-37(13-15-38)9-6-23(40)41/h16-18,33H,4-15,19H2,1-3H3,(H,35,36)(H,40,41)
InChIKeyZYIFQUQCMYFFPX-UHFFFAOYSA-N
MW601.77 g/mol
LogP5.13
Rot. Bonds9

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

3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909348) has the molecular formula C30H41F2N7O2S and a molecular weight of 601.77 g/mol. Its IUPAC name is 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909348
Molecular FormulaC30H41F2N7O2S
Molecular Weight601.77 g/mol
Exact Mass601.30
IUPAC Name3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCCc1cc(F)cc(-c2nc(NC3=C(F)C(N4CCN(CCC(=O)O)CC4)=NCN3)sc2N2CCC(C)(CC)CC2)c1
InChIInChI=1S/C30H41F2N7O2S/c1-4-20-16-21(18-22(31)17-20)25-28(39-10-7-30(3,5-2)8-11-39)42-29(35-25)36-26-24(32)27(34-19-33-26)38-14-12-37(13-15-38)9-6-23(40)41/h16-18,33H,4-15,19H2,1-3H3,(H,35,36)(H,40,41)
InChIKeyZYIFQUQCMYFFPX-UHFFFAOYSA-N
XLogP5.13
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909348) is 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid is CCc1cc(F)cc(-c2nc(NC3=C(F)C(N4CCN(CCC(=O)O)CC4)=NCN3)sc2N2CCC(C)(CC)CC2)c1.
What is the InChIKey of 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is ZYIFQUQCMYFFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N7O2S/c1-4-20-16-21(18-22(31)17-20)25-28(39-10-7-30(3,5-2)8-11-39)42-29(35-25)36-26-24(32)27(34-19-33-26)38-14-12-37(13-15-38)9-6-23(40)41/h16-18,33H,4-15,19H2,1-3H3,(H,35,36)(H,40,41).
What are the key properties of 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 601.77 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).