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

C15H21N7O3S — CID 133116725

IUPAC4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine
SMILESCc1noc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)n1
InChIInChI=1S/C15H21N7O3S/c1-10-18-14(25-20-10)7-21(2)15-17-4-3-13(19-15)22-6-5-16-11-8-26(23,24)9-12(11)22/h3-4,11-12,16H,5-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyDCWNLPWVVDJGKI-NEPJUHHUSA-N
MW379.45 g/mol
LogP-0.62
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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine (PubChem CID 133116725) has the molecular formula C15H21N7O3S and a molecular weight of 379.45 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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine
PubChem CID133116725
Molecular FormulaC15H21N7O3S
Molecular Weight379.45 g/mol
Exact Mass379.14
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine
SMILESCc1noc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)n1
InChIInChI=1S/C15H21N7O3S/c1-10-18-14(25-20-10)7-21(2)15-17-4-3-13(19-15)22-6-5-16-11-8-26(23,24)9-12(11)22/h3-4,11-12,16H,5-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyDCWNLPWVVDJGKI-NEPJUHHUSA-N
XLogP-0.62
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine (CID 133116725) 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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine is Cc1noc(CN(C)c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine?
The InChIKey is DCWNLPWVVDJGKI-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N7O3S/c1-10-18-14(25-20-10)7-21(2)15-17-4-3-13(19-15)22-6-5-16-11-8-26(23,24)9-12(11)22/h3-4,11-12,16H,5-9H2,1-2H3/t11-,12+/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-[(3-methyl-1,2,4-oxadiazol-5-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine has a molecular weight of 379.45 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 133116725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).