ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C27H37N7O5S — CID 44572789

IUPACethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCN(C)CC3)n2)nc1C
InChIInChI=1S/C27H37N7O5S/c1-8-39-25(35)24-17(2)28-27(40-24)31-26-29-21(15-22(30-26)34-11-9-32(3)10-12-34)33(4)16-18-13-19(36-5)23(38-7)20(14-18)37-6/h13-15H,8-12,16H2,1-7H3,(H,28,29,30,31)
InChIKeyWDGAZPUJXXWLBA-UHFFFAOYSA-N
MW571.70 g/mol
LogP3.58
Rot. Bonds11

About ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 44572789) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID44572789
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Nameethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCN(C)CC3)n2)nc1C
InChIInChI=1S/C27H37N7O5S/c1-8-39-25(35)24-17(2)28-27(40-24)31-26-29-21(15-22(30-26)34-11-9-32(3)10-12-34)33(4)16-18-13-19(36-5)23(38-7)20(14-18)37-6/h13-15H,8-12,16H2,1-7H3,(H,28,29,30,31)
InChIKeyWDGAZPUJXXWLBA-UHFFFAOYSA-N
XLogP3.58
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6918673
Ethyl 4-methyl-2-[[4-(piperazin-1-yl)-7-(3,4,5-trimethoxybenzyl)-6,7-dihydro-5h-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918838
2-[6-(3,4-Dimethoxy-benzylamino)-7-ethyl-7H-purin-2-ylamino]-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 10117650
Ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10208557
Ethyl 2-(4-(3,4-dimethoxybenzylamino)-6-(piperazin-1-yl)pyrimidin-2-ylamino)-4-methylthiazole-5-carboxylate
CID 11375723
Ethyl 4-methyl-2-(4-(methyl(3,4,5-trimethoxybenzyl)amino)-6-(piperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 11318932
Ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918829
ethyl 4-methyl-2-[[4-piperazin-1-yl-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918828
Ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391335
ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391385
US10633389, Example 565-1a
CID 118881265
Ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-8-[(3,4,5-trimethoxyphenyl)methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 44391401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 44572789) is ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCN(C)CC3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WDGAZPUJXXWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-8-39-25(35)24-17(2)28-27(40-24)31-26-29-21(15-22(30-26)34-11-9-32(3)10-12-34)33(4)16-18-13-19(36-5)23(38-7)20(14-18)37-6/h13-15H,8-12,16H2,1-7H3,(H,28,29,30,31).
What are the key properties of ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-(4-methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44572789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).