ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

C33H47F2N7O2S — CID 118909468

About ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909468) has the molecular formula C33H47F2N7O2S and a molecular weight of 643.85 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 118909468
• Molecular Formula: C33H47F2N7O2S
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.35
• IUPAC Name: ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2ncnc(NC3NC(c4cc(F)cc(CC)c4)=C(CN4CCC[C@H]4CC(C)C)S3)c2F)CC1
• InChI: InChI=1S/C33H47F2N7O2S/c1-5-23-17-24(19-25(34)18-23)30-27(20-42-10-7-8-26(42)16-22(3)4)45-33(38-30)39-31-29(35)32(37-21-36-31)41-14-12-40(13-15-41)11-9-28(43)44-6-2/h17-19,21-22,26,33,38H,5-16,20H2,1-4H3,(H,36,37,39)/t26-,33?/m0/s1
• InChIKey: RFARCQOSUOQNSM-AYTRYJACSA-N
• XLogP: 5.30
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (CID 118909468) is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(NC3NC(c4cc(F)cc(CC)c4)=C(CN4CCC[C@H]4CC(C)C)S3)c2F)CC1.

What is the InChIKey of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is RFARCQOSUOQNSM-AYTRYJACSA-N. The full InChI is InChI=1S/C33H47F2N7O2S/c1-5-23-17-24(19-25(34)18-23)30-27(20-42-10-7-8-26(42)16-22(3)4)45-33(38-30)39-31-29(35)32(37-21-36-31)41-14-12-40(13-15-41)11-9-28(43)44-6-2/h17-19,21-22,26,33,38H,5-16,20H2,1-4H3,(H,36,37,39)/t26-,33?/m0/s1.

What are the key properties of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 643.85 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).