ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H29N7O5S — CID 10208557

IUPACethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C24H29N7O5S/c1-7-31-12-26-21-17(31)20(25-11-14-9-15(33-4)18(35-6)16(10-14)34-5)28-23(29-21)30-24-27-13(3)19(37-24)22(32)36-8-2/h9-10,12H,7-8,11H2,1-6H3,(H2,25,27,28,29,30)
InChIKeyJFQLSQCAJVPOTP-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.17
Rot. Bonds11

About ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10208557) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10208557
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Nameethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C24H29N7O5S/c1-7-31-12-26-21-17(31)20(25-11-14-9-15(33-4)18(35-6)16(10-14)34-5)28-23(29-21)30-24-27-13(3)19(37-24)22(32)36-8-2/h9-10,12H,7-8,11H2,1-6H3,(H2,25,27,28,29,30)
InChIKeyJFQLSQCAJVPOTP-UHFFFAOYSA-N
XLogP4.17
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-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-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10162920
ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10186467
Ethyl 2-[[7-ethyl-6-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10210158
2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 10230744
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
2-[6-(3,4-Dimethoxy-benzylamino)-7-ethyl-7H-purin-2-ylamino]-4-methoxy-thiazole-5-carboxylic acid ethyl ester
CID 44331802
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10208557) is ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)c(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C.
What is the InChIKey of ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JFQLSQCAJVPOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-7-31-12-26-21-17(31)20(25-11-14-9-15(33-4)18(35-6)16(10-14)34-5)28-23(29-21)30-24-27-13(3)19(37-24)22(32)36-8-2/h9-10,12H,7-8,11H2,1-6H3,(H2,25,27,28,29,30).
What are the key properties of ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-ethyl-6-[(3,4,5-trimethoxyphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10208557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).