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

C17H19F2N7O — CID 139580304

IUPAC[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnccn2)nc1)N1CCN2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C17H19F2N7O/c18-17(19)5-14-10-25(3-4-26(14)11-17)15(27)12-6-22-16(23-7-12)24-9-13-8-20-1-2-21-13/h1-2,6-8,14H,3-5,9-11H2,(H,22,23,24)/t14-/m0/s1
InChIKeyYPVIWGDXLQPBCJ-AWEZNQCLSA-N
MW375.38 g/mol
LogP1.04
Rot. Bonds4

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

[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580304) has the molecular formula C17H19F2N7O and a molecular weight of 375.38 g/mol. Its IUPAC name is [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580304
Molecular FormulaC17H19F2N7O
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnccn2)nc1)N1CCN2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C17H19F2N7O/c18-17(19)5-14-10-25(3-4-26(14)11-17)15(27)12-6-22-16(23-7-12)24-9-13-8-20-1-2-21-13/h1-2,6-8,14H,3-5,9-11H2,(H,22,23,24)/t14-/m0/s1
InChIKeyYPVIWGDXLQPBCJ-AWEZNQCLSA-N
XLogP1.04
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[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)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580304) is [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cnccn2)nc1)N1CCN2CC(F)(F)C[C@H]2C1.
What is the InChIKey of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is YPVIWGDXLQPBCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F2N7O/c18-17(19)5-14-10-25(3-4-26(14)11-17)15(27)12-6-22-16(23-7-12)24-9-13-8-20-1-2-21-13/h1-2,6-8,14H,3-5,9-11H2,(H,22,23,24)/t14-/m0/s1.
What are the key properties of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 375.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).