2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C19H32N6O — CID 92608716

IUPAC2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESCN1CCN(c2nccc(CN3C[C@@H]4CCCN4C[C@@H]3CCO)n2)CC1
InChIInChI=1S/C19H32N6O/c1-22-8-10-23(11-9-22)19-20-6-4-16(21-19)13-25-15-17-3-2-7-24(17)14-18(25)5-12-26/h4,6,17-18,26H,2-3,5,7-15H2,1H3/t17-,18-/m0/s1
InChIKeyXYNWIBFARVLTKC-ROUUACIJSA-N
MW360.51 g/mol
LogP0.26
Rot. Bonds5

About 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 92608716) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID92608716
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESCN1CCN(c2nccc(CN3C[C@@H]4CCCN4C[C@@H]3CCO)n2)CC1
InChIInChI=1S/C19H32N6O/c1-22-8-10-23(11-9-22)19-20-6-4-16(21-19)13-25-15-17-3-2-7-24(17)14-18(25)5-12-26/h4,6,17-18,26H,2-3,5,7-15H2,1H3/t17-,18-/m0/s1
InChIKeyXYNWIBFARVLTKC-ROUUACIJSA-N
XLogP0.26
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 92608716) is 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is CN1CCN(c2nccc(CN3C[C@@H]4CCCN4C[C@@H]3CCO)n2)CC1.
What is the InChIKey of 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is XYNWIBFARVLTKC-ROUUACIJSA-N. The full InChI is InChI=1S/C19H32N6O/c1-22-8-10-23(11-9-22)19-20-6-4-16(21-19)13-25-15-17-3-2-7-24(17)14-18(25)5-12-26/h4,6,17-18,26H,2-3,5,7-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 360.51 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8aS)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 92608716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).