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

C28H39N7O5S — CID 6918673

IUPACethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)cc(N3CCC(N(C)C)CC3)n2)nc1C
InChIInChI=1S/C28H39N7O5S/c1-8-40-26(36)25-17(2)30-28(41-25)33-27-31-22(15-23(32-27)35-11-9-19(10-12-35)34(3)4)29-16-18-13-20(37-5)24(39-7)21(14-18)38-6/h13-15,19H,8-12,16H2,1-7H3,(H2,29,30,31,32,33)
InChIKeyPQUCIDOOIPFFJB-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.33
Rot. Bonds12

About 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

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 (PubChem CID 6918673) has the molecular formula C28H39N7O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6918673
Molecular FormulaC28H39N7O5S
Molecular Weight585.73 g/mol
Exact Mass585.27
IUPAC Nameethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-[(3,4,5-trimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)cc(N3CCC(N(C)C)CC3)n2)nc1C
InChIInChI=1S/C28H39N7O5S/c1-8-40-26(36)25-17(2)30-28(41-25)33-27-31-22(15-23(32-27)35-11-9-19(10-12-35)34(3)4)29-16-18-13-20(37-5)24(39-7)21(14-18)38-6/h13-15,19H,8-12,16H2,1-7H3,(H2,29,30,31,32,33)
InChIKeyPQUCIDOOIPFFJB-UHFFFAOYSA-N
XLogP4.33
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
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-(4-methylpiperazin-1-yl)pyrimidin-2-ylamino)thiazole-5-carboxylate
CID 44572789
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
2-[[4-(4-Methylpiperazin-1-yl)-6-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]pyrimidin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 21992133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)cc(N3CCC(N(C)C)CC3)n2)nc1C.
What is the InChIKey of 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?
The InChIKey is PQUCIDOOIPFFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O5S/c1-8-40-26(36)25-17(2)30-28(41-25)33-27-31-22(15-23(32-27)35-11-9-19(10-12-35)34(3)4)29-16-18-13-20(37-5)24(39-7)21(14-18)38-6/h13-15,19H,8-12,16H2,1-7H3,(H2,29,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 585.73 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6918673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).