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

C21H21N5O4S — CID 135259196

IUPACethyl 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
SMILESCCOC(=O)c1sc2ncnc(Nc3cc(C)c4n(c3=O)C3(CCC3)NC4=O)c2c1C
InChIInChI=1S/C21H21N5O4S/c1-4-30-20(29)15-11(3)13-16(22-9-23-18(13)31-15)24-12-8-10(2)14-17(27)25-21(6-5-7-21)26(14)19(12)28/h8-9H,4-7H2,1-3H3,(H,25,27)(H,22,23,24)
InChIKeySKGWYAGXODOEEW-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.97
Rot. Bonds4

About 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

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 (PubChem CID 135259196) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID135259196
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc2ncnc(Nc3cc(C)c4n(c3=O)C3(CCC3)NC4=O)c2c1C
InChIInChI=1S/C21H21N5O4S/c1-4-30-20(29)15-11(3)13-16(22-9-23-18(13)31-15)24-12-8-10(2)14-17(27)25-21(6-5-7-21)26(14)19(12)28/h8-9H,4-7H2,1-3H3,(H,25,27)(H,22,23,24)
InChIKeySKGWYAGXODOEEW-UHFFFAOYSA-N
XLogP2.97
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
8-methyl-6-(quinazolin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-1,5-dione
CID 142402610
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
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
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
N,N,5-trimethyl-4-[3-(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 135259099
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
N,N-dimethyl-4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 153301391
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
6-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(isocyanomethyl)-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 123287055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc2ncnc(Nc3cc(C)c4n(c3=O)C3(CCC3)NC4=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is SKGWYAGXODOEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-4-30-20(29)15-11(3)13-16(22-9-23-18(13)31-15)24-12-8-10(2)14-17(27)25-21(6-5-7-21)26(14)19(12)28/h8-9H,4-7H2,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 439.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135259196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).