4-[(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

C20H19N5O4S — CID 135240041

IUPAC4-[(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)NC21CCCCC1
InChIInChI=1S/C20H19N5O4S/c1-10-7-12(23-15-11-8-13(19(28)29)30-17(11)22-9-21-15)18(27)25-14(10)16(26)24-20(25)5-3-2-4-6-20/h7-9H,2-6H2,1H3,(H,24,26)(H,28,29)(H,21,22,23)
InChIKeyKZYCRFUGUCTUIM-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.96
Rot. Bonds3

About 4-[(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-[(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 135240041) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[(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-[(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 CID135240041
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name4-[(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)NC21CCCCC1
InChIInChI=1S/C20H19N5O4S/c1-10-7-12(23-15-11-8-13(19(28)29)30-17(11)22-9-21-15)18(27)25-14(10)16(26)24-20(25)5-3-2-4-6-20/h7-9H,2-6H2,1H3,(H,24,26)(H,28,29)(H,21,22,23)
InChIKeyKZYCRFUGUCTUIM-UHFFFAOYSA-N
XLogP2.96
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(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-[(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-[(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 135240041) is 4-[(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-[(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-[(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)NC21CCCCC1.
What is the InChIKey of 4-[(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 KZYCRFUGUCTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-10-7-12(23-15-11-8-13(19(28)29)30-17(11)22-9-21-15)18(27)25-14(10)16(26)24-20(25)5-3-2-4-6-20/h7-9H,2-6H2,1H3,(H,24,26)(H,28,29)(H,21,22,23).
What are the key properties of 4-[(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-[(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 425.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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 135240041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).