ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate

C32H43F2N7O3S — CID 118909440

IUPACethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(CC)c4)c(CN4CCC[C@H]4C)s3)c2F)C[C@H]1COC
InChIInChI=1S/C32H43F2N7O3S/c1-5-22-14-23(16-24(33)15-22)29-26(18-40-10-7-8-21(40)3)45-32(37-29)38-30-28(34)31(36-20-35-30)41-13-12-39(25(17-41)19-43-4)11-9-27(42)44-6-2/h14-16,20-21,25H,5-13,17-19H2,1-4H3,(H,35,36,37,38)/t21-,25+/m1/s1
InChIKeyKCWVJFBLDMAOKJ-BWKNWUBXSA-N
MW643.81 g/mol
LogP5.26
Rot. Bonds13

About ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate

ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (PubChem CID 118909440) has the molecular formula C32H43F2N7O3S and a molecular weight of 643.81 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
PubChem CID118909440
Molecular FormulaC32H43F2N7O3S
Molecular Weight643.81 g/mol
Exact Mass643.31
IUPAC Nameethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(CC)c4)c(CN4CCC[C@H]4C)s3)c2F)C[C@H]1COC
InChIInChI=1S/C32H43F2N7O3S/c1-5-22-14-23(16-24(33)15-22)29-26(18-40-10-7-8-21(40)3)45-32(37-29)38-30-28(34)31(36-20-35-30)41-13-12-39(25(17-41)19-43-4)11-9-27(42)44-6-2/h14-16,20-21,25H,5-13,17-19H2,1-4H3,(H,35,36,37,38)/t21-,25+/m1/s1
InChIKeyKCWVJFBLDMAOKJ-BWKNWUBXSA-N
XLogP5.26
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (CID 118909440) is ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(CC)c4)c(CN4CCC[C@H]4C)s3)c2F)C[C@H]1COC.
What is the InChIKey of ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The InChIKey is KCWVJFBLDMAOKJ-BWKNWUBXSA-N. The full InChI is InChI=1S/C32H43F2N7O3S/c1-5-22-14-23(16-24(33)15-22)29-26(18-40-10-7-8-21(40)3)45-32(37-29)38-30-28(34)31(36-20-35-30)41-13-12-39(25(17-41)19-43-4)11-9-27(42)44-6-2/h14-16,20-21,25H,5-13,17-19H2,1-4H3,(H,35,36,37,38)/t21-,25+/m1/s1.
What are the key properties of ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate has a molecular weight of 643.81 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 118909440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).