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

C24H27N7O6S2 — CID 87353569

IUPACethyl 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
SMILESCCOC(=O)c1sc(Nc2nc(N3CCOCC3)c3c(n2)N(Cc2ccc(S(N)(=O)=O)cc2)C(=O)C3)nc1C
InChIInChI=1S/C24H27N7O6S2/c1-3-37-22(33)19-14(2)26-24(38-19)29-23-27-20(30-8-10-36-11-9-30)17-12-18(32)31(21(17)28-23)13-15-4-6-16(7-5-15)39(25,34)35/h4-7H,3,8-13H2,1-2H3,(H2,25,34,35)(H,26,27,28,29)
InChIKeyIOZKYFGPSKHTGW-UHFFFAOYSA-N
MW573.66 g/mol
LogP1.74
Rot. Bonds8

About 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

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 (PubChem CID 87353569) has the molecular formula C24H27N7O6S2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID87353569
Molecular FormulaC24H27N7O6S2
Molecular Weight573.66 g/mol
Exact Mass573.15
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(Nc2nc(N3CCOCC3)c3c(n2)N(Cc2ccc(S(N)(=O)=O)cc2)C(=O)C3)nc1C
InChIInChI=1S/C24H27N7O6S2/c1-3-37-22(33)19-14(2)26-24(38-19)29-23-27-20(30-8-10-36-11-9-30)17-12-18(32)31(21(17)28-23)13-15-4-6-16(7-5-15)39(25,34)35/h4-7H,3,8-13H2,1-2H3,(H2,25,34,35)(H,26,27,28,29)
InChIKeyIOZKYFGPSKHTGW-UHFFFAOYSA-N
XLogP1.74
TPSA169.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-oxo-7-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353187
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10054338
ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353493
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-8-[[4-(methylsulfamoyl)phenyl]methyl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353778
ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353236
ethyl 2-[[8-[(4-carbamoylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353007
ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10280417
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-7-[(4-methylsulfonylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353278
ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87088189
ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87353653
ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 10167892
ethyl 4-methyl-2-[[4-(methylamino)-7-[(4-methylsulfanylphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87390754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Nc2nc(N3CCOCC3)c3c(n2)N(Cc2ccc(S(N)(=O)=O)cc2)C(=O)C3)nc1C.
What is the InChIKey of 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?
The InChIKey is IOZKYFGPSKHTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O6S2/c1-3-37-22(33)19-14(2)26-24(38-19)29-23-27-20(30-8-10-36-11-9-30)17-12-18(32)31(21(17)28-23)13-15-4-6-16(7-5-15)39(25,34)35/h4-7H,3,8-13H2,1-2H3,(H2,25,34,35)(H,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 573.66 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87353569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).