4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile

C22H15ClIN5 — CID 69258739

IUPAC4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(I)cc(NCc3cccnc3)cc2c1Nc1cccc(Cl)c1
InChIInChI=1S/C22H15ClIN5/c23-16-4-1-5-17(7-16)29-21-15(10-25)13-28-22-19(21)8-18(9-20(22)24)27-12-14-3-2-6-26-11-14/h1-9,11,13,27H,12H2,(H,28,29)
InChIKeyQRIJJDVEONGXMV-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.12
Rot. Bonds5

About 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile

4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile (PubChem CID 69258739) has the molecular formula C22H15ClIN5 and a molecular weight of 511.75 g/mol. Its IUPAC name is 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
PubChem CID69258739
Molecular FormulaC22H15ClIN5
Molecular Weight511.75 g/mol
Exact Mass511.01
IUPAC Name4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(I)cc(NCc3cccnc3)cc2c1Nc1cccc(Cl)c1
InChIInChI=1S/C22H15ClIN5/c23-16-4-1-5-17(7-16)29-21-15(10-25)13-28-22-19(21)8-18(9-20(22)24)27-12-14-3-2-6-26-11-14/h1-9,11,13,27H,12H2,(H,28,29)
InChIKeyQRIJJDVEONGXMV-UHFFFAOYSA-N
XLogP6.12
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroanilino)-6-[methyl(pyridin-3-yl)amino]quinoline-3,8-dicarbonitrile
CID 69259334
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69259031
4-(3-chloroanilino)-8-methoxyquinoline-3-carbonitrile
CID 27371729
4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300
N-(3-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259024
8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 134196192
4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid
CID 141161219
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile (CID 69258739) is 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile is N#Cc1cnc2c(I)cc(NCc3cccnc3)cc2c1Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
The InChIKey is QRIJJDVEONGXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClIN5/c23-16-4-1-5-17(7-16)29-21-15(10-25)13-28-22-19(21)8-18(9-20(22)24)27-12-14-3-2-6-26-11-14/h1-9,11,13,27H,12H2,(H,28,29).
What are the key properties of 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile has a molecular weight of 511.75 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 69258739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).