4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C23H27FN6O — CID 163922377

IUPAC4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2cccc(-c3cc(N=C4CCC(N)CC4)ncc3F)n2)CCOCC1
InChIInChI=1S/C23H27FN6O/c24-19-13-27-22(29-17-6-4-16(26)5-7-17)12-18(19)20-2-1-3-21(30-20)28-15-23(14-25)8-10-31-11-9-23/h1-3,12-13,16H,4-11,15,26H2,(H,28,30)/b29-17-
InChIKeyRBNCKJQBCGWTQA-RHANQZHGSA-N
MW422.51 g/mol
LogP3.99
Rot. Bonds5

About 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 163922377) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID163922377
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2cccc(-c3cc(N=C4CCC(N)CC4)ncc3F)n2)CCOCC1
InChIInChI=1S/C23H27FN6O/c24-19-13-27-22(29-17-6-4-16(26)5-7-17)12-18(19)20-2-1-3-21(30-20)28-15-23(14-25)8-10-31-11-9-23/h1-3,12-13,16H,4-11,15,26H2,(H,28,30)/b29-17-
InChIKeyRBNCKJQBCGWTQA-RHANQZHGSA-N
XLogP3.99
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile with MolForge

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Related Compounds

4-[[[6-[5-chloro-2-[(4-morpholin-4-ylcyclohexyl)methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 158300979
2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]acetamide
CID 158949426
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
CID 161080184
4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol
CID 157049125
1-[[[6-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
CID 158652653
4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 160970988
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613
(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid
CID 157048990
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxan-4-ol
CID 161020079
4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 123805033
4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 77460733
4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 168871230

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 163922377) is 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cccc(-c3cc(N=C4CCC(N)CC4)ncc3F)n2)CCOCC1.
What is the InChIKey of 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is RBNCKJQBCGWTQA-RHANQZHGSA-N. The full InChI is InChI=1S/C23H27FN6O/c24-19-13-27-22(29-17-6-4-16(26)5-7-17)12-18(19)20-2-1-3-21(30-20)28-15-23(14-25)8-10-31-11-9-23/h1-3,12-13,16H,4-11,15,26H2,(H,28,30)/b29-17-.
What are the key properties of 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[2-[(4-aminocyclohexylidene)amino]-5-fluoro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 163922377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).