3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine

C19H19Cl2N5 — CID 71072478

IUPAC3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine
SMILESNc1nccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H19Cl2N5/c20-14-3-1-13(17(21)11-14)2-4-15-5-6-16-12-25(9-10-26(15)16)19-18(22)23-7-8-24-19/h1,3,7-8,11,15-16H,5-6,9-10,12H2,(H2,22,23)/t15-,16-/m0/s1
InChIKeyIPVKMOBGTJUXLU-HOTGVXAUSA-N
MW388.30 g/mol
LogP3.07
Rot. Bonds1

About 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine

3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine (PubChem CID 71072478) has the molecular formula C19H19Cl2N5 and a molecular weight of 388.30 g/mol. Its IUPAC name is 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine
PubChem CID71072478
Molecular FormulaC19H19Cl2N5
Molecular Weight388.30 g/mol
Exact Mass387.10
IUPAC Name3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine
SMILESNc1nccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H19Cl2N5/c20-14-3-1-13(17(21)11-14)2-4-15-5-6-16-12-25(9-10-26(15)16)19-18(22)23-7-8-24-19/h1,3,7-8,11,15-16H,5-6,9-10,12H2,(H2,22,23)/t15-,16-/m0/s1
InChIKeyIPVKMOBGTJUXLU-HOTGVXAUSA-N
XLogP3.07
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine?
The IUPAC name of 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine (CID 71072478) is 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine is Nc1nccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine?
The InChIKey is IPVKMOBGTJUXLU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H19Cl2N5/c20-14-3-1-13(17(21)11-14)2-4-15-5-6-16-12-25(9-10-26(15)16)19-18(22)23-7-8-24-19/h1,3,7-8,11,15-16H,5-6,9-10,12H2,(H2,22,23)/t15-,16-/m0/s1.
What are the key properties of 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine?
3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine has a molecular weight of 388.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aS)-6-[2-(2,4-dichlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazin-2-amine is sourced from PubChem (CID 71072478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).