N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide

C23H23FN6O — CID 143953065

IUPACN-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide
SMILESC=C/C(=C1/C=CC=C(C)N1)c1nc(N)c(/C(N)=N/C(=O)c2ccc(NC)cc2)cc1F
InChIInChI=1S/C23H23FN6O/c1-4-16(19-7-5-6-13(2)28-19)20-18(24)12-17(21(25)29-20)22(26)30-23(31)14-8-10-15(27-3)11-9-14/h4-12,27-28H,1H2,2-3H3,(H2,25,29)(H2,26,30,31)/b19-16+
InChIKeyAXVQMBVGEOBWPY-KNTRCKAVSA-N
MW418.48 g/mol
LogP3.35
Rot. Bonds5

About N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide

N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide (PubChem CID 143953065) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide
PubChem CID143953065
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC NameN-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide
SMILESC=C/C(=C1/C=CC=C(C)N1)c1nc(N)c(/C(N)=N/C(=O)c2ccc(NC)cc2)cc1F
InChIInChI=1S/C23H23FN6O/c1-4-16(19-7-5-6-13(2)28-19)20-18(24)12-17(21(25)29-20)22(26)30-23(31)14-8-10-15(27-3)11-9-14/h4-12,27-28H,1H2,2-3H3,(H2,25,29)(H2,26,30,31)/b19-16+
InChIKeyAXVQMBVGEOBWPY-KNTRCKAVSA-N
XLogP3.35
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.35
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-(6-amino-4-methylpyridin-2-yl)ethyl)-4-cyanobenzamide
CID 10221335
3-Acyl-2,6-diaminopyridine deriv. 2c
CID 5330817
TC-Mps1-12
CID 70682875
4-fluoro-N-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]benzamide
CID 11741442
2,4,6-trifluoro-N-[6-[fluoro-(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]benzamide
CID 146420029
2-(4-Ethyl-phenylamino)-4,6-dimethyl-nicotinamide
CID 712047
Benzamide, p-amino-N-(6-methyl-2-pyridyl)-
CID 37553
3-Acyl-2,6-diaminopyridine deriv. 2n
CID 5330828
N-[4-(4-Hydroxy-7-methyl-[1,8]naphthyridin-2-yl)-phenyl]-acetamide
CID 10085767
2-(4-Fluoro-phenylamino)-4,6-dimethyl-nicotinamide
CID 686880
2-Butylamino-6-phenyl-4-trifluoromethyl-nicotinamide
CID 1904911
N-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]benzamide
CID 11494093

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide?
The IUPAC name of N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide (CID 143953065) is N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide.
What is the SMILES notation for N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide?
The canonical SMILES for N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide is C=C/C(=C1/C=CC=C(C)N1)c1nc(N)c(/C(N)=N/C(=O)c2ccc(NC)cc2)cc1F.
What is the InChIKey of N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide?
The InChIKey is AXVQMBVGEOBWPY-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-4-16(19-7-5-6-13(2)28-19)20-18(24)12-17(21(25)29-20)22(26)30-23(31)14-8-10-15(27-3)11-9-14/h4-12,27-28H,1H2,2-3H3,(H2,25,29)(H2,26,30,31)/b19-16+.
What are the key properties of N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide?
N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide has a molecular weight of 418.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-amino-5-fluoro-6-[(1E)-1-(6-methyl-1H-pyridin-2-ylidene)prop-2-enyl]-3-pyridinyl]methylidene]-4-(methylamino)benzamide is sourced from PubChem (CID 143953065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).