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

C16H23N7O2S — CID 133123316

IUPAC4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
SMILESCN(CCn1cccn1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C16H23N7O2S/c1-21(9-10-22-7-2-4-19-22)16-18-5-3-15(20-16)23-8-6-17-13-11-26(24,25)12-14(13)23/h2-5,7,13-14,17H,6,8-12H2,1H3/t13-,14+/m1/s1
InChIKeyVIJYTOIWSLXLGE-KGLIPLIRSA-N
MW377.47 g/mol
LogP-0.62
Rot. Bonds5

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-(2-pyrazol-1-ylethyl)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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine (PubChem CID 133123316) 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-(2-pyrazol-1-ylethyl)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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
PubChem CID133123316
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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
SMILESCN(CCn1cccn1)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1
InChIInChI=1S/C16H23N7O2S/c1-21(9-10-22-7-2-4-19-22)16-18-5-3-15(20-16)23-8-6-17-13-11-26(24,25)12-14(13)23/h2-5,7,13-14,17H,6,8-12H2,1H3/t13-,14+/m1/s1
InChIKeyVIJYTOIWSLXLGE-KGLIPLIRSA-N
XLogP-0.62
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-0.62
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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine with MolForge

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Related Compounds

4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
CID 70718145
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methylpyrimidin-2-amine
CID 70740748
N-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N,N',N'-trimethylpropane-1,3-diamine
CID 70773247
4-(4-(butylsulfonyl)piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyrimidine
CID 45502428
(4aR*,7aS*)-1-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70705703
CID 134799916
CID 134799916
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
CID 133118261
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylpyrimidin-2-amine
CID 133126299
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-propylpyrimidin-2-amine
CID 133135411
(4aR,7aS)-4-(1H-imidazol-2-ylmethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164631304
N-(2-((6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)butane-1-sulfonamide
CID 30868172
1-(Pyrimidin-2-yl)octahydrothieno[3,4-b]pyrazine 6,6-di oxide
CID 132890412

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-(2-pyrazol-1-ylethyl)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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine (CID 133123316) 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-(2-pyrazol-1-ylethyl)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-(2-pyrazol-1-ylethyl)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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine is CN(CCn1cccn1)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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine?
The InChIKey is VIJYTOIWSLXLGE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N7O2S/c1-21(9-10-22-7-2-4-19-22)16-18-5-3-15(20-16)23-8-6-17-13-11-26(24,25)12-14(13)23/h2-5,7,13-14,17H,6,8-12H2,1H3/t13-,14+/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-(2-pyrazol-1-ylethyl)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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine has a molecular weight of 377.47 g/mol, XLogP of -0.62, 5 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-(2-pyrazol-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 133123316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).