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

C16H26N6O2S — CID 133125405

IUPAC[1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1
InChIInChI=1S/C16H26N6O2S/c17-9-12-2-6-21(7-3-12)16-19-4-1-15(20-16)22-8-5-18-13-10-25(23,24)11-14(13)22/h1,4,12-14,18H,2-3,5-11,17H2/t13-,14+/m1/s1
InChIKeyAUNGYUHSFZABAI-KGLIPLIRSA-N
MW366.49 g/mol
LogP-0.77
Rot. Bonds3

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

[1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine (PubChem CID 133125405) has the molecular formula C16H26N6O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine
PubChem CID133125405
Molecular FormulaC16H26N6O2S
Molecular Weight366.49 g/mol
Exact Mass366.18
IUPAC Name[1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1
InChIInChI=1S/C16H26N6O2S/c17-9-12-2-6-21(7-3-12)16-19-4-1-15(20-16)22-8-5-18-13-10-25(23,24)11-14(13)22/h1,4,12-14,18H,2-3,5-11,17H2/t13-,14+/m1/s1
InChIKeyAUNGYUHSFZABAI-KGLIPLIRSA-N
XLogP-0.77
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine (CID 133125405) is [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine is NCC1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1.
What is the InChIKey of [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine?
The InChIKey is AUNGYUHSFZABAI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N6O2S/c17-9-12-2-6-21(7-3-12)16-19-4-1-15(20-16)22-8-5-18-13-10-25(23,24)11-14(13)22/h1,4,12-14,18H,2-3,5-11,17H2/t13-,14+/m1/s1.
What are the key properties of [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine?
[1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine has a molecular weight of 366.49 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 133125405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).