[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone

C15H17N5O2S — CID 97386259

IUPAC[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C15H17N5O2S/c21-15(14-8-23-10-18-14)20-2-1-19-7-12(3-11(19)6-20)22-13-4-16-9-17-5-13/h4-5,8-12H,1-3,6-7H2/t11-,12+/m0/s1
InChIKeyOQQHIKKREHOBAV-NWDGAFQWSA-N
MW331.40 g/mol
LogP0.91
Rot. Bonds3

About [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone

[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97386259) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97386259
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C15H17N5O2S/c21-15(14-8-23-10-18-14)20-2-1-19-7-12(3-11(19)6-20)22-13-4-16-9-17-5-13/h4-5,8-12H,1-3,6-7H2/t11-,12+/m0/s1
InChIKeyOQQHIKKREHOBAV-NWDGAFQWSA-N
XLogP0.91
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone (CID 97386259) is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is OQQHIKKREHOBAV-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17N5O2S/c21-15(14-8-23-10-18-14)20-2-1-19-7-12(3-11(19)6-20)22-13-4-16-9-17-5-13/h4-5,8-12H,1-3,6-7H2/t11-,12+/m0/s1.
What are the key properties of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 331.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97386259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).