N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide

C21H21FN10O — CID 177060546

IUPACN,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(-c4ncn[nH]4)cc3F)c2=O)cc1)NN
InChIInChI=1S/C21H21FN10O/c22-16-11-14(19-26-12-27-31-19)4-7-17(16)28-20-21(33)32(10-9-25-20)15-5-1-13(2-6-15)3-8-18(29-23)30-24/h1-2,4-7,9-12H,3,8,23-24H2,(H,25,28)(H,29,30)(H,26,27,31)
InChIKeyIMLYMYRROACYPB-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.57
Rot. Bonds7

About N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide

N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide (PubChem CID 177060546) has the molecular formula C21H21FN10O and a molecular weight of 448.47 g/mol. Its IUPAC name is N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
PubChem CID177060546
Molecular FormulaC21H21FN10O
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC NameN,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(-c4ncn[nH]4)cc3F)c2=O)cc1)NN
InChIInChI=1S/C21H21FN10O/c22-16-11-14(19-26-12-27-31-19)4-7-17(16)28-20-21(33)32(10-9-25-20)15-5-1-13(2-6-15)3-8-18(29-23)30-24/h1-2,4-7,9-12H,3,8,23-24H2,(H,25,28)(H,29,30)(H,26,27,31)
InChIKeyIMLYMYRROACYPB-UHFFFAOYSA-N
XLogP1.57
TPSA164.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The IUPAC name of N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide (CID 177060546) is N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide.
What is the SMILES notation for N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The canonical SMILES for N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide is N/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(-c4ncn[nH]4)cc3F)c2=O)cc1)NN.
What is the InChIKey of N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The InChIKey is IMLYMYRROACYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN10O/c22-16-11-14(19-26-12-27-31-19)4-7-17(16)28-20-21(33)32(10-9-25-20)15-5-1-13(2-6-15)3-8-18(29-23)30-24/h1-2,4-7,9-12H,3,8,23-24H2,(H,25,28)(H,29,30)(H,26,27,31).
What are the key properties of N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide?
N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide has a molecular weight of 448.47 g/mol, XLogP of 1.57, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide is sourced from PubChem (CID 177060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).