(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C21H22N6 — CID 155560416

IUPAC(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1cncc(-c2cc(N3CCN4CCC[C@@H]4C3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C21H22N6/c1-3-17(14-23-7-1)19-13-20(25-21(24-19)16-5-8-22-9-6-16)27-12-11-26-10-2-4-18(26)15-27/h1,3,5-9,13-14,18H,2,4,10-12,15H2/t18-/m1/s1
InChIKeyAPTORGFLKXSVIH-GOSISDBHSA-N
MW358.45 g/mol
LogP2.88
Rot. Bonds3

About (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 155560416) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID155560416
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1cncc(-c2cc(N3CCN4CCC[C@@H]4C3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C21H22N6/c1-3-17(14-23-7-1)19-13-20(25-21(24-19)16-5-8-22-9-6-16)27-12-11-26-10-2-4-18(26)15-27/h1,3,5-9,13-14,18H,2,4,10-12,15H2/t18-/m1/s1
InChIKeyAPTORGFLKXSVIH-GOSISDBHSA-N
XLogP2.88
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 155560416) is (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1cncc(-c2cc(N3CCN4CCC[C@@H]4C3)nc(-c3ccncc3)n2)c1.
What is the InChIKey of (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is APTORGFLKXSVIH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N6/c1-3-17(14-23-7-1)19-13-20(25-21(24-19)16-5-8-22-9-6-16)27-12-11-26-10-2-4-18(26)15-27/h1,3,5-9,13-14,18H,2,4,10-12,15H2/t18-/m1/s1.
What are the key properties of (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 358.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 155560416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).