N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide

C22H24FN7O — CID 177060404

IUPACN,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(C4CC4)cc3F)c2=O)cc1)NN
InChIInChI=1S/C22H24FN7O/c23-18-13-16(15-4-5-15)6-9-19(18)27-21-22(31)30(12-11-26-21)17-7-1-14(2-8-17)3-10-20(28-24)29-25/h1-2,6-9,11-13,15H,3-5,10,24-25H2,(H,26,27)(H,28,29)
InChIKeyZAUYBYDZYCAKGL-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.66
Rot. Bonds7

About N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide

N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide (PubChem CID 177060404) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
PubChem CID177060404
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC NameN,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
SMILESN/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(C4CC4)cc3F)c2=O)cc1)NN
InChIInChI=1S/C22H24FN7O/c23-18-13-16(15-4-5-15)6-9-19(18)27-21-22(31)30(12-11-26-21)17-7-1-14(2-8-17)3-10-20(28-24)29-25/h1-2,6-9,11-13,15H,3-5,10,24-25H2,(H,26,27)(H,28,29)
InChIKeyZAUYBYDZYCAKGL-UHFFFAOYSA-N
XLogP2.66
TPSA123.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The IUPAC name of N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide (CID 177060404) is N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide.
What is the SMILES notation for N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The canonical SMILES for N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide is N/N=C(/CCc1ccc(-n2ccnc(Nc3ccc(C4CC4)cc3F)c2=O)cc1)NN.
What is the InChIKey of N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
The InChIKey is ZAUYBYDZYCAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c23-18-13-16(15-4-5-15)6-9-19(18)27-21-22(31)30(12-11-26-21)17-7-1-14(2-8-17)3-10-20(28-24)29-25/h1-2,6-9,11-13,15H,3-5,10,24-25H2,(H,26,27)(H,28,29).
What are the key properties of N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide?
N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide has a molecular weight of 421.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide is sourced from PubChem (CID 177060404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).