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

C17H21N7O2 — CID 139580313

IUPAC[(7R,8aS)-7-hydroxy-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](O)C[C@H]2C1
InChIInChI=1S/C17H21N7O2/c25-15-5-14-10-24(4-3-23(14)11-15)16(26)12-6-20-17(21-7-12)22-9-13-8-18-1-2-19-13/h1-2,6-8,14-15,25H,3-5,9-11H2,(H,20,21,22)/t14-,15+/m0/s1
InChIKeyORGSBYLCMNIYKZ-LSDHHAIUSA-N
MW355.40 g/mol
LogP-0.23
Rot. Bonds4

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

[(7R,8aS)-7-hydroxy-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 139580313) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [(7R,8aS)-7-hydroxy-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[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580313
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name[(7R,8aS)-7-hydroxy-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](O)C[C@H]2C1
InChIInChI=1S/C17H21N7O2/c25-15-5-14-10-24(4-3-23(14)11-15)16(26)12-6-20-17(21-7-12)22-9-13-8-18-1-2-19-13/h1-2,6-8,14-15,25H,3-5,9-11H2,(H,20,21,22)/t14-,15+/m0/s1
InChIKeyORGSBYLCMNIYKZ-LSDHHAIUSA-N
XLogP-0.23
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(7R,8aS)-7-hydroxy-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 [(7R,8aS)-7-hydroxy-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 [(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580313) is [(7R,8aS)-7-hydroxy-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 [(7R,8aS)-7-hydroxy-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 [(7R,8aS)-7-hydroxy-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](O)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-hydroxy-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 ORGSBYLCMNIYKZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N7O2/c25-15-5-14-10-24(4-3-23(14)11-15)16(26)12-6-20-17(21-7-12)22-9-13-8-18-1-2-19-13/h1-2,6-8,14-15,25H,3-5,9-11H2,(H,20,21,22)/t14-,15+/m0/s1.
What are the key properties of [(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
[(7R,8aS)-7-hydroxy-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 355.40 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-hydroxy-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 139580313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).