[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone

C18H21N5O — CID 125158709

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone
SMILESNc1cc(-c2cccc(C(=O)N3CCN4CCC[C@H]4C3)c2)ncn1
InChIInChI=1S/C18H21N5O/c19-17-10-16(20-12-21-17)13-3-1-4-14(9-13)18(24)23-8-7-22-6-2-5-15(22)11-23/h1,3-4,9-10,12,15H,2,5-8,11H2,(H2,19,20,21)/t15-/m0/s1
InChIKeySVMDNRSCDAENBW-HNNXBMFYSA-N
MW323.40 g/mol
LogP1.65
Rot. Bonds2

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone (PubChem CID 125158709) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone
PubChem CID125158709
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone
SMILESNc1cc(-c2cccc(C(=O)N3CCN4CCC[C@H]4C3)c2)ncn1
InChIInChI=1S/C18H21N5O/c19-17-10-16(20-12-21-17)13-3-1-4-14(9-13)18(24)23-8-7-22-6-2-5-15(22)11-23/h1,3-4,9-10,12,15H,2,5-8,11H2,(H2,19,20,21)/t15-/m0/s1
InChIKeySVMDNRSCDAENBW-HNNXBMFYSA-N
XLogP1.65
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone (CID 125158709) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone is Nc1cc(-c2cccc(C(=O)N3CCN4CCC[C@H]4C3)c2)ncn1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone?
The InChIKey is SVMDNRSCDAENBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O/c19-17-10-16(20-12-21-17)13-3-1-4-14(9-13)18(24)23-8-7-22-6-2-5-15(22)11-23/h1,3-4,9-10,12,15H,2,5-8,11H2,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone has a molecular weight of 323.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(6-aminopyrimidin-4-yl)phenyl]methanone is sourced from PubChem (CID 125158709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).