3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide

C22H23F2N7 — CID 10502393

IUPAC3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28)
InChIKeyUZBVVTXNCWEYTB-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.77
Rot. Bonds6

About 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide

3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide (PubChem CID 10502393) has the molecular formula C22H23F2N7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
PubChem CID10502393
Molecular FormulaC22H23F2N7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)c2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28)
InChIKeyUZBVVTXNCWEYTB-UHFFFAOYSA-N
XLogP3.77
TPSA119.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine
CID 91819608
6-(2-{3-[3-(Dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
CID 137530115
(4-Dimethylamino-benzyl)-(6-methyl-pyridin-2-yl)-amine
CID 975714
4-[[6-[4-[(E)-2-cyanovinyl]-2-fluoro-6-methyl-anilino]-3-fluoro-2-pyridyl]amino]benzonitrile
CID 127032186
N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
1-(6-Methylpyridin-2-yl)-4-(6-(4-m-tolylpiperazin-1-yl)hexyl)piperazine
CID 11524900
6-(((2-(trifluoromethyl)benzyl)(cyclohexylmethyl)amino)methyl)-N-(2,3-dimethylphenyl)pyridin-2-amine
CID 21866580
2-Benzyl-1-(6-benzyl-2-pyridinyl)guanidine
CID 44533049
N-(4,6-dimethylpyridin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 49853209
4-[[3-Fluoro-6-(2,4,6-trimethylanilino)-2-pyridyl]amino]benzonitrile
CID 75203845

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide (CID 10502393) is 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)c2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The InChIKey is UZBVVTXNCWEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28).
What are the key properties of 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide has a molecular weight of 423.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoyl-N-methylanilino)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide is sourced from PubChem (CID 10502393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).