4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine

C63H67F2N15O5 — CID 158957907

IUPAC4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
SMILESNC(=O)C1CCN(c2nc(CCC=O)cn(-c3ccc(-c4ncccn4)cc3)c2=O)CC1.NC(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-c4ncccn4)cc3)c2=O)CC1.N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C31H33FN8O2.C23H24N6O3.C9H10FN/c32-23-8-4-21(5-9-23)26-19-27(26)34-12-1-3-24-20-40(25-10-6-22(7-11-25)28-35-13-2-14-36-28)30(41)29(37-24)38-15-17-39(18-16-38)31(33)42;24-20(31)16-8-12-28(13-9-16)22-23(32)29(15-18(27-22)3-1-14-30)19-6-4-17(5-7-19)21-25-10-2-11-26-21;10-7-3-1-6(2-4-7)8-5-9(8)11/h2,4-11,13-14,20,26-27,34H,1,3,12,15-19H2,(H2,33,42);2,4-7,10-11,14-16H,1,3,8-9,12-13H2,(H2,24,31);1-4,8-9H,5,11H2/t26-,27+;;8-,9+/m0.0/s1
InChIKeyJMGAHEBFPYMGBR-RIVFCCGYSA-N
MW1152.32 g/mol
LogP6.27
Rot. Bonds17

About 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine

4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine (PubChem CID 158957907) has the molecular formula C63H67F2N15O5 and a molecular weight of 1152.32 g/mol. Its IUPAC name is 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
PubChem CID158957907
Molecular FormulaC63H67F2N15O5
Molecular Weight1152.32 g/mol
Exact Mass1151.54
IUPAC Name4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
SMILESNC(=O)C1CCN(c2nc(CCC=O)cn(-c3ccc(-c4ncccn4)cc3)c2=O)CC1.NC(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-c4ncccn4)cc3)c2=O)CC1.N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C31H33FN8O2.C23H24N6O3.C9H10FN/c32-23-8-4-21(5-9-23)26-19-27(26)34-12-1-3-24-20-40(25-10-6-22(7-11-25)28-35-13-2-14-36-28)30(41)29(37-24)38-15-17-39(18-16-38)31(33)42;24-20(31)16-8-12-28(13-9-16)22-23(32)29(15-18(27-22)3-1-14-30)19-6-4-17(5-7-19)21-25-10-2-11-26-21;10-7-3-1-6(2-4-7)8-5-9(8)11/h2,4-11,13-14,20,26-27,34H,1,3,12,15-19H2,(H2,33,42);2,4-7,10-11,14-16H,1,3,8-9,12-13H2,(H2,24,31);1-4,8-9H,5,11H2/t26-,27+;;8-,9+/m0.0/s1
InChIKeyJMGAHEBFPYMGBR-RIVFCCGYSA-N
XLogP6.27
TPSA272.36 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.32
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine with MolForge

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Related Compounds

4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242998
1-[6-[3-[[(1S,2R)-1-(4-fluorophenyl)-2-bicyclo[1.1.0]butanyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]azetidine-3-carboxamide
CID 163667528
5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
CID 158664115
5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-1H-pyrazin-2-one;5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylpiperazin-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrazin-2-one;hydrochloride
CID 159366601
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146252114
N-[(2S)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122488137
1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
N-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460564
[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium
CID 153362988
ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
The IUPAC name of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine (CID 158957907) is 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
The canonical SMILES for 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine is NC(=O)C1CCN(c2nc(CCC=O)cn(-c3ccc(-c4ncccn4)cc3)c2=O)CC1.NC(=O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-c4ncccn4)cc3)c2=O)CC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
The InChIKey is JMGAHEBFPYMGBR-RIVFCCGYSA-N. The full InChI is InChI=1S/C31H33FN8O2.C23H24N6O3.C9H10FN/c32-23-8-4-21(5-9-23)26-19-27(26)34-12-1-3-24-20-40(25-10-6-22(7-11-25)28-35-13-2-14-36-28)30(41)29(37-24)38-15-17-39(18-16-38)31(33)42;24-20(31)16-8-12-28(13-9-16)22-23(32)29(15-18(27-22)3-1-14-30)19-6-4-17(5-7-19)21-25-10-2-11-26-21;10-7-3-1-6(2-4-7)8-5-9(8)11/h2,4-11,13-14,20,26-27,34H,1,3,12,15-19H2,(H2,33,42);2,4-7,10-11,14-16H,1,3,8-9,12-13H2,(H2,24,31);1-4,8-9H,5,11H2/t26-,27+;;8-,9+/m0.0/s1.
What are the key properties of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine has a molecular weight of 1152.32 g/mol, XLogP of 6.27, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 158957907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).