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

C15H20N6O2S2 — CID 70719848

IUPAC4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
SMILESCN(Cc1nccs1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C15H20N6O2S2/c1-20(8-14-17-5-7-24-14)15-18-3-2-13(19-15)21-6-4-16-11-9-25(22,23)10-12(11)21/h2-3,5,7,11-12,16H,4,6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyMOZCVLGGYWKUDU-NWDGAFQWSA-N
MW380.50 g/mol
LogP0.14
Rot. Bonds4

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

4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine (PubChem CID 70719848) has the molecular formula C15H20N6O2S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
PubChem CID70719848
Molecular FormulaC15H20N6O2S2
Molecular Weight380.50 g/mol
Exact Mass380.11
IUPAC Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
SMILESCN(Cc1nccs1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C15H20N6O2S2/c1-20(8-14-17-5-7-24-14)15-18-3-2-13(19-15)21-6-4-16-11-9-25(22,23)10-12(11)21/h2-3,5,7,11-12,16H,4,6,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyMOZCVLGGYWKUDU-NWDGAFQWSA-N
XLogP0.14
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine (CID 70719848) is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine is CN(Cc1nccs1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1.
What is the InChIKey of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is MOZCVLGGYWKUDU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20N6O2S2/c1-20(8-14-17-5-7-24-14)15-18-3-2-13(19-15)21-6-4-16-11-9-25(22,23)10-12(11)21/h2-3,5,7,11-12,16H,4,6,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine?
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 380.50 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 70719848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).