4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile

C24H28ClFN4O — CID 123923473

IUPAC4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2cc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C24H28ClFN4O/c25-20-14-28-23(30-18-4-2-1-3-5-18)13-19(20)17-6-7-21(26)22(12-17)29-16-24(15-27)8-10-31-11-9-24/h6-7,12-14,18,29H,1-5,8-11,16H2,(H,28,30)
InChIKeyKLKJDSBKVNEJSW-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.02
Rot. Bonds6

About 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile

4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile (PubChem CID 123923473) has the molecular formula C24H28ClFN4O and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile
PubChem CID123923473
Molecular FormulaC24H28ClFN4O
Molecular Weight442.97 g/mol
Exact Mass442.19
IUPAC Name4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2cc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C24H28ClFN4O/c25-20-14-28-23(30-18-4-2-1-3-5-18)13-19(20)17-6-7-21(26)22(12-17)29-16-24(15-27)8-10-31-11-9-24/h6-7,12-14,18,29H,1-5,8-11,16H2,(H,28,30)
InChIKeyKLKJDSBKVNEJSW-UHFFFAOYSA-N
XLogP6.02
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile with MolForge

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Related Compounds

4-(((5'-chloro-2'-(((1R,4r)-4-(((R)-1-methoxypropan-2-yl)amino)cyclohexyl)amino)-[2,4'-bipyridin]-6-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 66937006
Cdk9-IN-6
CID 68276369
4-N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906174
5'-chloro-3-fluoro-N2'-(trans-4-(2-methoxyethylamino)cyclohexyl)-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906175
4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906395
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906396
[2,4a(2)-Bipyridine]-2a(2),6-diamine, N2a(2)-(trans-4-aminocyclohexyl)-5a(2)-chloro-N6-[(tetrahydro-4-methyl-2H-pyran-4-yl)methyl]-
CID 50906397
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-((4-methyltetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906612
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50906615
4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50906616
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50906617

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile (CID 123923473) is 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cc(-c3cc(NC4CCCCC4)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile?
The InChIKey is KLKJDSBKVNEJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O/c25-20-14-28-23(30-18-4-2-1-3-5-18)13-19(20)17-6-7-21(26)22(12-17)29-16-24(15-27)8-10-31-11-9-24/h6-7,12-14,18,29H,1-5,8-11,16H2,(H,28,30).
What are the key properties of 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile?
4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile has a molecular weight of 442.97 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 123923473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).