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

C21H19F2N5O4S — CID 142402559

IUPAC4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C21H19F2N5O4S/c1-9-7-11(26-15-12-10(2)14(19(31)32)33-17(12)25-8-24-15)18(30)28-13(9)16(29)27-21(28)5-3-20(22,23)4-6-21/h7-8H,3-6H2,1-2H3,(H,27,29)(H,31,32)(H,24,25,26)
InChIKeyPIULAYNXAXTZNV-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.52
Rot. Bonds3

About 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5-methylthieno[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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 142402559) has the molecular formula C21H19F2N5O4S and a molecular weight of 475.48 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]-5-methylthieno[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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID142402559
Molecular FormulaC21H19F2N5O4S
Molecular Weight475.48 g/mol
Exact Mass475.11
IUPAC Name4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)c(=O)n2c1C(=O)NC21CCC(F)(F)CC1
InChIInChI=1S/C21H19F2N5O4S/c1-9-7-11(26-15-12-10(2)14(19(31)32)33-17(12)25-8-24-15)18(30)28-13(9)16(29)27-21(28)5-3-20(22,23)4-6-21/h7-8H,3-6H2,1-2H3,(H,27,29)(H,31,32)(H,24,25,26)
InChIKeyPIULAYNXAXTZNV-UHFFFAOYSA-N
XLogP3.52
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.52
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]-5-methylthieno[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]-5-methylthieno[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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 142402559) is 4-[(4',4'-difluoro-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5-methylthieno[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]-5-methylthieno[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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1cc(Nc2ncnc3sc(C(=O)O)c(C)c23)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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PIULAYNXAXTZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O4S/c1-9-7-11(26-15-12-10(2)14(19(31)32)33-17(12)25-8-24-15)18(30)28-13(9)16(29)27-21(28)5-3-20(22,23)4-6-21/h7-8H,3-6H2,1-2H3,(H,27,29)(H,31,32)(H,24,25,26).
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]-5-methylthieno[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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 475.48 g/mol, XLogP of 3.52, 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]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).