N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide

C25H26F2N6O — CID 145192781

IUPACN-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide
SMILESCC1(C)CN(c2ccc(C(=O)/N=C(\N)c3ccc(-c4cc(F)cc(F)c4)nc3N)cc2)CCN1
InChIInChI=1S/C25H26F2N6O/c1-25(2)14-33(10-9-30-25)19-5-3-15(4-6-19)24(34)32-23(29)20-7-8-21(31-22(20)28)16-11-17(26)13-18(27)12-16/h3-8,11-13,30H,9-10,14H2,1-2H3,(H2,28,31)(H2,29,32,34)
InChIKeyAERZIAGIVGWGEP-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.34
Rot. Bonds4

About N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide

N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide (PubChem CID 145192781) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide
PubChem CID145192781
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide
SMILESCC1(C)CN(c2ccc(C(=O)/N=C(\N)c3ccc(-c4cc(F)cc(F)c4)nc3N)cc2)CCN1
InChIInChI=1S/C25H26F2N6O/c1-25(2)14-33(10-9-30-25)19-5-3-15(4-6-19)24(34)32-23(29)20-7-8-21(31-22(20)28)16-11-17(26)13-18(27)12-16/h3-8,11-13,30H,9-10,14H2,1-2H3,(H2,28,31)(H2,29,32,34)
InChIKeyAERZIAGIVGWGEP-UHFFFAOYSA-N
XLogP3.34
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.34
H-Bond Donors ≤ 53
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

3-Acyl-2,6-diaminopyridine deriv. 2c
CID 5330817
2-(4-methylpiperazin-1-yl)-5H-benzo(c)(1,5)naphthyridin-6-one
CID 9796149
4-fluoro-N-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]benzamide
CID 11741442
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 58873716
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
2,4,6-trifluoro-N-[6-[fluoro-(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]benzamide
CID 146420029
3-Acyl-2,6-diaminopyridine deriv. 2n
CID 5330828
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-((R)-3-benzyl-6-methyl-2,8-dioxo-2,3,4,8-tetrahydro-1H-[1,7]naphthyridin-7-yl)-acetamide
CID 12042269
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
2-Butylamino-6-phenyl-4-trifluoromethyl-nicotinamide
CID 1904911
2-[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-1-piperazinyl]-1-phenylEthanone
CID 9843967

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide?
The IUPAC name of N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide (CID 145192781) is N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide is CC1(C)CN(c2ccc(C(=O)/N=C(\N)c3ccc(-c4cc(F)cc(F)c4)nc3N)cc2)CCN1.
What is the InChIKey of N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide?
The InChIKey is AERZIAGIVGWGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-25(2)14-33(10-9-30-25)19-5-3-15(4-6-19)24(34)32-23(29)20-7-8-21(31-22(20)28)16-11-17(26)13-18(27)12-16/h3-8,11-13,30H,9-10,14H2,1-2H3,(H2,28,31)(H2,29,32,34).
What are the key properties of N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide?
N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-amino-6-(3,5-difluorophenyl)-3-pyridinyl]methylidene]-4-(3,3-dimethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 145192781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).