[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone

C18H23N7O — CID 139580330

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCN3CCC[C@H]3C2)cn1)c1cnccn1
InChIInChI=1S/C18H23N7O/c1-13(16-11-19-4-5-20-16)23-18-21-9-14(10-22-18)17(26)25-8-7-24-6-2-3-15(24)12-25/h4-5,9-11,13,15H,2-3,6-8,12H2,1H3,(H,21,22,23)/t13-,15-/m0/s1
InChIKeyUUUZKCLWBQMARZ-ZFWWWQNUSA-N
MW353.43 g/mol
LogP1.36
Rot. Bonds4

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

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (PubChem CID 139580330) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
PubChem CID139580330
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCN3CCC[C@H]3C2)cn1)c1cnccn1
InChIInChI=1S/C18H23N7O/c1-13(16-11-19-4-5-20-16)23-18-21-9-14(10-22-18)17(26)25-8-7-24-6-2-3-15(24)12-25/h4-5,9-11,13,15H,2-3,6-8,12H2,1H3,(H,21,22,23)/t13-,15-/m0/s1
InChIKeyUUUZKCLWBQMARZ-ZFWWWQNUSA-N
XLogP1.36
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vanin-1-IN-4
CID 134177553
US10906888, Example 182
CID 134177680
US10906888, Example 147
CID 141745990
US10906888, Example 146
CID 134177555
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propyl]-3-methylpurine-2,6-dione
CID 162648980
US10906888, Example 116
CID 139580304
US10906888, Example 121
CID 139580314
US10906888, Example 110
CID 139580371
US10906888, Example 118
CID 139580397
US10906888, Example 128
CID 134177596
US10906888, Example 112
CID 134177719
US10906888, Example 117
CID 139580351

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]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (CID 139580330) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is C[C@H](Nc1ncc(C(=O)N2CCN3CCC[C@H]3C2)cn1)c1cnccn1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is UUUZKCLWBQMARZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23N7O/c1-13(16-11-19-4-5-20-16)23-18-21-9-14(10-22-18)17(26)25-8-7-24-6-2-3-15(24)12-25/h4-5,9-11,13,15H,2-3,6-8,12H2,1H3,(H,21,22,23)/t13-,15-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 353.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).