ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

C29H34ClF4N7O2S — CID 130234300

IUPACethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1
InChIInChI=1S/C29H34ClF4N7O2S/c1-3-43-23(42)8-10-39-11-13-40(14-12-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-9-4-5-18(41)2)19-6-7-21(30)20(15-19)29(32,33)34/h6-7,15,17-18H,3-5,8-14,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1
InChIKeyQGUCMRGELAINPK-GOSISDBHSA-N
MW656.15 g/mol
LogP6.21
Rot. Bonds10

About ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 130234300) has the molecular formula C29H34ClF4N7O2S and a molecular weight of 656.15 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID130234300
Molecular FormulaC29H34ClF4N7O2S
Molecular Weight656.15 g/mol
Exact Mass655.21
IUPAC Nameethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1
InChIInChI=1S/C29H34ClF4N7O2S/c1-3-43-23(42)8-10-39-11-13-40(14-12-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-9-4-5-18(41)2)19-6-7-21(30)20(15-19)29(32,33)34/h6-7,15,17-18H,3-5,8-14,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1
InChIKeyQGUCMRGELAINPK-GOSISDBHSA-N
XLogP6.21
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.15
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 1-{5-[(4-[4-chloro-3-(trifluoromethyl)phenyl]-5-{[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)carbamoyl]pyrazin-2-yl}piperidine-4-carboxylate
CID 118619667
ethyl 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetate
CID 118909334
3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909346
2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid
CID 118909347
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909349
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909353
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909432
Ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909438
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
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
CID 118909448
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-fluoro-4-piperazin-1-ylpyridin-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 118909449
3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (CID 130234300) is ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is QGUCMRGELAINPK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34ClF4N7O2S/c1-3-43-23(42)8-10-39-11-13-40(14-12-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-9-4-5-18(41)2)19-6-7-21(30)20(15-19)29(32,33)34/h6-7,15,17-18H,3-5,8-14,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1.
What are the key properties of ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 656.15 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130234300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).