ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

C31H42FN7O3S — CID 118909325

About ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909325) has the molecular formula C31H42FN7O3S and a molecular weight of 611.79 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 118909325
• Molecular Formula: C31H42FN7O3S
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.31
• IUPAC Name: ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(CC)c4)c(N4CCC(OC)CC4)s3)nc(C)n2)CC1
• InChI: InChI=1S/C31H42FN7O3S/c1-5-22-17-23(19-24(32)18-22)29-30(39-11-7-25(41-4)8-12-39)43-31(36-29)35-26-20-27(34-21(3)33-26)38-15-13-37(14-16-38)10-9-28(40)42-6-2/h17-20,25H,5-16H2,1-4H3,(H,33,34,35,36)
• InChIKey: VWOAXBVXBUFKRN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 118909325) is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(CC)c4)c(N4CCC(OC)CC4)s3)nc(C)n2)CC1.

What is the InChIKey of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is VWOAXBVXBUFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN7O3S/c1-5-22-17-23(19-24(32)18-22)29-30(39-11-7-25(41-4)8-12-39)43-31(36-29)35-26-20-27(34-21(3)33-26)38-15-13-37(14-16-38)10-9-28(40)42-6-2/h17-20,25H,5-16H2,1-4H3,(H,33,34,35,36).

What are the key properties of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 611.79 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).