ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate

C22H23N5O4S — CID 142402596

IUPACethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncnc2s1
InChIInChI=1S/C22H23N5O4S/c1-3-31-21(30)15-10-13-17(23-11-24-19(13)32-15)25-14-9-12(2)16-18(28)26-22(27(16)20(14)29)7-5-4-6-8-22/h9-11H,3-8H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyBJKJYLISOHOCDF-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.44
Rot. Bonds4

About ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 142402596) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID142402596
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Nameethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncnc2s1
InChIInChI=1S/C22H23N5O4S/c1-3-31-21(30)15-10-13-17(23-11-24-19(13)32-15)25-14-9-12(2)16-18(28)26-22(27(16)20(14)29)7-5-4-6-8-22/h9-11H,3-8H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyBJKJYLISOHOCDF-UHFFFAOYSA-N
XLogP3.44
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 135259196
1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidine-3-carbonitrile
CID 146257754
4-[[1'-hydroxy-8-methyl-1,5-dioxo-1'-(trifluoromethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-6-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 135258998
ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-8H-thieno[3,2-c]azepine-2-carboxylate
CID 142402539
8-methyl-6-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-1,5-dione
CID 135259019
6-[(7-methoxyquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 135259180
8-methyl-6-(quinazolin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-1,5-dione
CID 142402610
6-[[6-(3-but-3-en-1-ynylazetidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 135259226
[1-[4-[(3,3,8-trimethyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidin-3-yl]carbamic acid
CID 135240104
N-methyl-4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 153301394
6-[(6-amino-5-methoxypyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione;hydrochloride
CID 118598679
1-[4-[(3,3,8-trimethyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]thieno[2,3-d]pyrimidine-6-carbonyl]azetidine-3-carbonitrile
CID 135240055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 142402596) is ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncnc2s1.
What is the InChIKey of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BJKJYLISOHOCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-3-31-21(30)15-10-13-17(23-11-24-19(13)32-15)25-14-9-12(2)16-18(28)26-22(27(16)20(14)29)7-5-4-6-8-22/h9-11H,3-8H2,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 142402596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).