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

C20H17F2N5O4S — CID 142402624

IUPAC4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(Nc2ncnc3sc(C(=O)O)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C20H17F2N5O4S/c1-9-6-11(25-14-10-7-12(18(30)31)32-16(10)24-8-23-14)17(29)27-13(9)15(28)26-20(27)4-2-19(21,22)3-5-20/h6-8H,2-5H2,1H3,(H,26,28)(H,30,31)(H,23,24,25)
InChIKeyQRQBMAPEUJOXQT-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.21
Rot. Bonds3

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

4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 142402624) has the molecular formula C20H17F2N5O4S and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID142402624
Molecular FormulaC20H17F2N5O4S
Molecular Weight461.45 g/mol
Exact Mass461.10
IUPAC Name4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(Nc2ncnc3sc(C(=O)O)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C20H17F2N5O4S/c1-9-6-11(25-14-10-7-12(18(30)31)32-16(10)24-8-23-14)17(29)27-13(9)15(28)26-20(27)4-2-19(21,22)3-5-20/h6-8H,2-5H2,1H3,(H,26,28)(H,30,31)(H,23,24,25)
InChIKeyQRQBMAPEUJOXQT-UHFFFAOYSA-N
XLogP3.21
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 142402624) is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cc(Nc2ncnc3sc(C(=O)O)cc23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1.
What is the InChIKey of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QRQBMAPEUJOXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4S/c1-9-6-11(25-14-10-7-12(18(30)31)32-16(10)24-8-23-14)17(29)27-13(9)15(28)26-20(27)4-2-19(21,22)3-5-20/h6-8H,2-5H2,1H3,(H,26,28)(H,30,31)(H,23,24,25).
What are the key properties of 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 461.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142402624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).