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

C20H24FN5O2 — CID 146243104

IUPAC5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one
SMILESO=C1CN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CCN1
InChIInChI=1S/C20H24FN5O2/c21-14-5-3-13(4-6-14)16-10-17(16)22-7-1-2-15-11-24-20(28)19(25-15)26-9-8-23-18(27)12-26/h3-6,11,16-17,22H,1-2,7-10,12H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1
InChIKeyZETUOKXXNJXFHE-DLBZAZTESA-N
MW385.44 g/mol
LogP0.92
Rot. Bonds7

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

5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one (PubChem CID 146243104) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one
PubChem CID146243104
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one
SMILESO=C1CN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CCN1
InChIInChI=1S/C20H24FN5O2/c21-14-5-3-13(4-6-14)16-10-17(16)22-7-1-2-15-11-24-20(28)19(25-15)26-9-8-23-18(27)12-26/h3-6,11,16-17,22H,1-2,7-10,12H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1
InChIKeyZETUOKXXNJXFHE-DLBZAZTESA-N
XLogP0.92
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-[(1-benzylpiperidin-4-yl)amino]-1H-pyrazin-2-one
CID 59830278
N-cyclopropyl-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 16671889
N-cyclopropyl-2-[4-(2-fluorophenyl)piperidin-1-yl]acetamide
CID 126470625
2-cyclopropyl-N-[2-(2-fluorophenyl)-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137978217

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
The IUPAC name of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one (CID 146243104) is 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(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-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
The canonical SMILES for 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one is O=C1CN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)c[nH]c2=O)CCN1.
What is the InChIKey of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
The InChIKey is ZETUOKXXNJXFHE-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24FN5O2/c21-14-5-3-13(4-6-14)16-10-17(16)22-7-1-2-15-11-24-20(28)19(25-15)26-9-8-23-18(27)12-26/h3-6,11,16-17,22H,1-2,7-10,12H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one?
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one has a molecular weight of 385.44 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 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-(3-oxopiperazin-1-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 146243104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).