5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile

C26H20FN7 — CID 145293443

IUPAC5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2ccnc(NCc3cnc(-c4ccnc(C)c4)c(C#N)c3)c2F)ncc1N=C
InChIInChI=1S/C26H20FN7/c1-4-18-11-22(32-15-23(18)29-3)21-6-8-31-26(24(21)27)34-14-17-10-20(12-28)25(33-13-17)19-5-7-30-16(2)9-19/h4-11,13,15H,1,3,14H2,2H3,(H,31,34)
InChIKeyPQKZEVMBPXSREN-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.51
Rot. Bonds7

About 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile

5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile (PubChem CID 145293443) has the molecular formula C26H20FN7 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
PubChem CID145293443
Molecular FormulaC26H20FN7
Molecular Weight449.49 g/mol
Exact Mass449.18
IUPAC Name5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2ccnc(NCc3cnc(-c4ccnc(C)c4)c(C#N)c3)c2F)ncc1N=C
InChIInChI=1S/C26H20FN7/c1-4-18-11-22(32-15-23(18)29-3)21-6-8-31-26(24(21)27)34-14-17-10-20(12-28)25(33-13-17)19-5-7-30-16(2)9-19/h4-11,13,15H,1,3,14H2,2H3,(H,31,34)
InChIKeyPQKZEVMBPXSREN-UHFFFAOYSA-N
XLogP5.51
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2-Methyl-N~1~-[3-(Pyridin-4-Yl)-2,6-Naphthyridin-1-Yl]propane-1,2-Diamine
CID 24996161
7-[6-(Dimethylamino)pyridin-3-Yl]-~{n}-[[(3~{s})-Piperidin-3-Yl]methyl]pyrido[3,4-B]pyrazin-5-Amine
CID 66555698
N'-[7-(4-methylphenyl)pyrido[3,4-b]pyrazin-5-yl]butane-1,4-diamine
CID 66556536
6-(2-Fluoropyridin-4-Yl)pyrido[3,2-D]pyrimidin-4-Amine
CID 72703518
3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
CID 118310209
4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl)pyridin-3-Yl)ethyl)pyridin-2-Amine
CID 119057273
US20240368153, Example 2-7
CID 165416400
2'-Fluoro-3-methyl-N-[5-(2-pyrazinyl)-2-pyridinyl][2,4'-bipyridine]-5-acetamide
CID 46927364
2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-5-phenylnicotinonitrile
CID 87550659

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile (CID 145293443) is 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile is C=Cc1cc(-c2ccnc(NCc3cnc(-c4ccnc(C)c4)c(C#N)c3)c2F)ncc1N=C.
What is the InChIKey of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
The InChIKey is PQKZEVMBPXSREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7/c1-4-18-11-22(32-15-23(18)29-3)21-6-8-31-26(24(21)27)34-14-17-10-20(12-28)25(33-13-17)19-5-7-30-16(2)9-19/h4-11,13,15H,1,3,14H2,2H3,(H,31,34).
What are the key properties of 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?
5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile has a molecular weight of 449.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile is sourced from PubChem (CID 145293443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).