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

C17H21N7O — CID 139580392

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnccn2)nc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C17H21N7O/c25-16(24-7-6-23-5-1-2-15(23)12-24)13-8-20-17(21-9-13)22-11-14-10-18-3-4-19-14/h3-4,8-10,15H,1-2,5-7,11-12H2,(H,20,21,22)/t15-/m0/s1
InChIKeySPGDEVJYSLOMRW-HNNXBMFYSA-N
MW339.40 g/mol
LogP0.80
Rot. Bonds4

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

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580392) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580392
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnccn2)nc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C17H21N7O/c25-16(24-7-6-23-5-1-2-15(23)12-24)13-8-20-17(21-9-13)22-11-14-10-18-3-4-19-14/h3-4,8-10,15H,1-2,5-7,11-12H2,(H,20,21,22)/t15-/m0/s1
InChIKeySPGDEVJYSLOMRW-HNNXBMFYSA-N
XLogP0.80
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580392) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cnccn2)nc1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is SPGDEVJYSLOMRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N7O/c25-16(24-7-6-23-5-1-2-15(23)12-24)13-8-20-17(21-9-13)22-11-14-10-18-3-4-19-14/h3-4,8-10,15H,1-2,5-7,11-12H2,(H,20,21,22)/t15-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).