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

C21H19N7O3S — CID 135240055

IUPAC1-[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
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC(C#N)C4)cc23)c(=O)n2c1C(=O)NC2(C)C
InChIInChI=1S/C21H19N7O3S/c1-10-4-13(19(30)28-15(10)17(29)26-21(28,2)3)25-16-12-5-14(32-18(12)24-9-23-16)20(31)27-7-11(6-22)8-27/h4-5,9,11H,7-8H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyLIKNNUHHWIWGAA-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.94
Rot. Bonds3

About 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

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 (PubChem CID 135240055) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID135240055
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name1-[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
SMILESCc1cc(Nc2ncnc3sc(C(=O)N4CC(C#N)C4)cc23)c(=O)n2c1C(=O)NC2(C)C
InChIInChI=1S/C21H19N7O3S/c1-10-4-13(19(30)28-15(10)17(29)26-21(28,2)3)25-16-12-5-14(32-18(12)24-9-23-16)20(31)27-7-11(6-22)8-27/h4-5,9,11H,7-8H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyLIKNNUHHWIWGAA-UHFFFAOYSA-N
XLogP1.94
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncnc3sc(C(=O)N4CC(C#N)C4)cc23)c(=O)n2c1C(=O)NC2(C)C.
What is the InChIKey of 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?
The InChIKey is LIKNNUHHWIWGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-10-4-13(19(30)28-15(10)17(29)26-21(28,2)3)25-16-12-5-14(32-18(12)24-9-23-16)20(31)27-7-11(6-22)8-27/h4-5,9,11H,7-8H2,1-3H3,(H,26,29)(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 449.50 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135240055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).