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

C17H20FN7O — CID 139580371

IUPAC[(7S,8aS)-7-fluoro-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)N1CCN2C[C@@H](F)C[C@H]2C1
InChIInChI=1S/C17H20FN7O/c18-13-5-15-11-25(4-3-24(15)10-13)16(26)12-6-21-17(22-7-12)23-9-14-8-19-1-2-20-14/h1-2,6-8,13,15H,3-5,9-11H2,(H,21,22,23)/t13-,15-/m0/s1
InChIKeyLTHFBJOJZMIAQM-ZFWWWQNUSA-N
MW357.39 g/mol
LogP0.75
Rot. Bonds4

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

[(7S,8aS)-7-fluoro-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 139580371) has the molecular formula C17H20FN7O and a molecular weight of 357.39 g/mol. Its IUPAC name is [(7S,8aS)-7-fluoro-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[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580371
Molecular FormulaC17H20FN7O
Molecular Weight357.39 g/mol
Exact Mass357.17
IUPAC Name[(7S,8aS)-7-fluoro-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)N1CCN2C[C@@H](F)C[C@H]2C1
InChIInChI=1S/C17H20FN7O/c18-13-5-15-11-25(4-3-24(15)10-13)16(26)12-6-21-17(22-7-12)23-9-14-8-19-1-2-20-14/h1-2,6-8,13,15H,3-5,9-11H2,(H,21,22,23)/t13-,15-/m0/s1
InChIKeyLTHFBJOJZMIAQM-ZFWWWQNUSA-N
XLogP0.75
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(7S,8aS)-7-fluoro-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 [(7S,8aS)-7-fluoro-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 [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580371) is [(7S,8aS)-7-fluoro-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 [(7S,8aS)-7-fluoro-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 [(7S,8aS)-7-fluoro-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)N1CCN2C[C@@H](F)C[C@H]2C1.
What is the InChIKey of [(7S,8aS)-7-fluoro-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 LTHFBJOJZMIAQM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20FN7O/c18-13-5-15-11-25(4-3-24(15)10-13)16(26)12-6-21-17(22-7-12)23-9-14-8-19-1-2-20-14/h1-2,6-8,13,15H,3-5,9-11H2,(H,21,22,23)/t13-,15-/m0/s1.
What are the key properties of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
[(7S,8aS)-7-fluoro-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 357.39 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-7-fluoro-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 139580371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).