5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one

C21H26FN5O2 — CID 146242955

IUPAC5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one
SMILESCN1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1=O
InChIInChI=1S/C21H26FN5O2/c1-26-9-10-27(13-19(26)28)20-21(29)24-12-16(25-20)3-2-8-23-18-11-17(18)14-4-6-15(22)7-5-14/h4-7,12,17-18,23H,2-3,8-11,13H2,1H3,(H,24,29)/t17-,18+/m0/s1
InChIKeyOVTSUIDSLHGYIO-ZWKOTPCHSA-N
MW399.47 g/mol
LogP1.27
Rot. Bonds7

About 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one

5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one (PubChem CID 146242955) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one
PubChem CID146242955
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one
SMILESCN1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1=O
InChIInChI=1S/C21H26FN5O2/c1-26-9-10-27(13-19(26)28)20-21(29)24-12-16(25-20)3-2-8-23-18-11-17(18)14-4-6-15(22)7-5-14/h4-7,12,17-18,23H,2-3,8-11,13H2,1H3,(H,24,29)/t17-,18+/m0/s1
InChIKeyOVTSUIDSLHGYIO-ZWKOTPCHSA-N
XLogP1.27
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rwj-671818
CID 9866964
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2,2-diphenylethylamino)pyrazinone
CID 9890583
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[2,4-difluorophenyl]ethylamino)pyrazinone
CID 18671884
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[3,4-difluorophenyl]ethylamino)pyrazinone
CID 18671904
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(4-fluorophenethylamino)pyrazinone
CID 18671915
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[4-trifluoromethylphenyl]ethylamino)pyrazinone
CID 18671920
N-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
CID 10135437
N-((4R,5S)-2-Amino-4-methyl-1,4,5,6-tetrahydro-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272594
N-(((trans)-4-aminocyclohexyl)methyl)-2-(6-methyl-2-oxo-3-(phenethylamino)pyrazin-1(2H)-yl)acetamide
CID 44406385
US11028066, Example 7
CID 118610144
US11028066, Example 50
CID 118610162
US11028066, Example 6
CID 118610177

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
The IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one (CID 146242955) is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
The canonical SMILES for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one is CN1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CC1=O.
What is the InChIKey of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
The InChIKey is OVTSUIDSLHGYIO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-26-9-10-27(13-19(26)28)20-21(29)24-12-16(25-20)3-2-8-23-18-11-17(18)14-4-6-15(22)7-5-14/h4-7,12,17-18,23H,2-3,8-11,13H2,1H3,(H,24,29)/t17-,18+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one has a molecular weight of 399.47 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methyl-3-oxopiperazin-1-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 146242955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).