4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine

C16H23N7O2S — CID 133118261

IUPAC4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
SMILESCN(Cc1nccn1C)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C16H23N7O2S/c1-21-7-5-18-15(21)9-22(2)16-19-4-3-14(20-16)23-8-6-17-12-10-26(24,25)11-13(12)23/h3-5,7,12-13,17H,6,8-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyXJOVNMZNPQSUON-OLZOCXBDSA-N
MW377.47 g/mol
LogP-0.58
Rot. Bonds4

About 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine

4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine (PubChem CID 133118261) has the molecular formula C16H23N7O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
PubChem CID133118261
Molecular FormulaC16H23N7O2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
SMILESCN(Cc1nccn1C)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C16H23N7O2S/c1-21-7-5-18-15(21)9-22(2)16-19-4-3-14(20-16)23-8-6-17-12-10-26(24,25)11-13(12)23/h3-5,7,12-13,17H,6,8-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyXJOVNMZNPQSUON-OLZOCXBDSA-N
XLogP-0.58
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine (CID 133118261) is 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine is CN(Cc1nccn1C)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1.
What is the InChIKey of 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine?
The InChIKey is XJOVNMZNPQSUON-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N7O2S/c1-21-7-5-18-15(21)9-22(2)16-19-4-3-14(20-16)23-8-6-17-12-10-26(24,25)11-13(12)23/h3-5,7,12-13,17H,6,8-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine?
4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine has a molecular weight of 377.47 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 133118261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).