6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H21N5O2S — CID 71200739

IUPAC6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1c(-c2ccnc(Nc3ccc4c(c3)CS(=O)C4)n2)c(C)n2c1C(=O)NCC2
InChIInChI=1S/C21H21N5O2S/c1-12-18(13(2)26-8-7-22-20(27)19(12)26)17-5-6-23-21(25-17)24-16-4-3-14-10-29(28)11-15(14)9-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyXIZIAOUBXGBSOH-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.81
Rot. Bonds3

About 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71200739) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71200739
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1c(-c2ccnc(Nc3ccc4c(c3)CS(=O)C4)n2)c(C)n2c1C(=O)NCC2
InChIInChI=1S/C21H21N5O2S/c1-12-18(13(2)26-8-7-22-20(27)19(12)26)17-5-6-23-21(25-17)24-16-4-3-14-10-29(28)11-15(14)9-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyXIZIAOUBXGBSOH-UHFFFAOYSA-N
XLogP2.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71200739) is 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1c(-c2ccnc(Nc3ccc4c(c3)CS(=O)C4)n2)c(C)n2c1C(=O)NCC2.
What is the InChIKey of 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is XIZIAOUBXGBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12-18(13(2)26-8-7-22-20(27)19(12)26)17-5-6-23-21(25-17)24-16-4-3-14-10-29(28)11-15(14)9-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 407.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-7-[2-[(2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71200739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).