ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H29N7O5S — CID 10280417

IUPACethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCOCC3)c3ncn(Cc4ccc(OC)c(OC)c4)c3n2)nc1C
InChIInChI=1S/C25H29N7O5S/c1-5-37-23(33)20-15(2)27-25(38-20)30-24-28-21(31-8-10-36-11-9-31)19-22(29-24)32(14-26-19)13-16-6-7-17(34-3)18(12-16)35-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,27,28,29,30)
InChIKeyYYBIEGWWVQGMRR-UHFFFAOYSA-N
MW539.62 g/mol
LogP3.41
Rot. Bonds9

About ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10280417) has the molecular formula C25H29N7O5S and a molecular weight of 539.62 g/mol. Its IUPAC name is ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10280417
Molecular FormulaC25H29N7O5S
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC Nameethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCOCC3)c3ncn(Cc4ccc(OC)c(OC)c4)c3n2)nc1C
InChIInChI=1S/C25H29N7O5S/c1-5-37-23(33)20-15(2)27-25(38-20)30-24-28-21(31-8-10-36-11-9-31)19-22(29-24)32(14-26-19)13-16-6-7-17(34-3)18(12-16)35-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,27,28,29,30)
InChIKeyYYBIEGWWVQGMRR-UHFFFAOYSA-N
XLogP3.41
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 22600440
ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 10167892
2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22600403
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87421849
ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142183740
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-oxo-7-[(4-sulfamoylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353569
ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 6918838
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 91209541
ethyl 4-methyl-2-[[9-[(3,4,5-trimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353583
ethyl 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-6-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10165138
ethyl 2-[[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6,7-dimethoxyquinazolin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 90731762
ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 142196719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10280417) is ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCOCC3)c3ncn(Cc4ccc(OC)c(OC)c4)c3n2)nc1C.
What is the InChIKey of ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YYBIEGWWVQGMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S/c1-5-37-23(33)20-15(2)27-25(38-20)30-24-28-21(31-8-10-36-11-9-31)19-22(29-24)32(14-26-19)13-16-6-7-17(34-3)18(12-16)35-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,27,28,29,30).
What are the key properties of ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 539.62 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10280417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).