2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile

C23H17ClN4O — CID 135507658

IUPAC2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile
SMILESCc1ccc2cc(-c3cc(-c4ccc(O)cc4)nc(N)c3CC#N)c(Cl)nc2c1
InChIInChI=1S/C23H17ClN4O/c1-13-2-3-15-11-19(22(24)27-20(15)10-13)18-12-21(14-4-6-16(29)7-5-14)28-23(26)17(18)8-9-25/h2-7,10-12,29H,8H2,1H3,(H2,26,28)
InChIKeyPUJIBTSQFFWIDR-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.28
Rot. Bonds3

About 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile

2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile (PubChem CID 135507658) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile
PubChem CID135507658
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile
SMILESCc1ccc2cc(-c3cc(-c4ccc(O)cc4)nc(N)c3CC#N)c(Cl)nc2c1
InChIInChI=1S/C23H17ClN4O/c1-13-2-3-15-11-19(22(24)27-20(15)10-13)18-12-21(14-4-6-16(29)7-5-14)28-23(26)17(18)8-9-25/h2-7,10-12,29H,8H2,1H3,(H2,26,28)
InChIKeyPUJIBTSQFFWIDR-UHFFFAOYSA-N
XLogP5.28
TPSA95.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroquinolin-3-yl)-6-(4-methylphenyl)pyrimidin-2-amine
CID 176729805
2-(3,7-dimethylquinolin-2-yl)acetonitrile
CID 84619423
2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
CID 865887
2-amino-6-(4-hydroxyphenyl)-4-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 856314
2-amino-4-(3-chlorophenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3825642
2-amino-4-(4-ethoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3363551
ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
2-amino-4-(2-chloro-6-fluorophenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3367991
5-(2-chloro-7-methylquinolin-3-yl)-3-(2,4-dichlorophenyl)-1,2-oxazole
CID 11731870
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
CID 2492029

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile (CID 135507658) is 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile is Cc1ccc2cc(-c3cc(-c4ccc(O)cc4)nc(N)c3CC#N)c(Cl)nc2c1.
What is the InChIKey of 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile?
The InChIKey is PUJIBTSQFFWIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/c1-13-2-3-15-11-19(22(24)27-20(15)10-13)18-12-21(14-4-6-16(29)7-5-14)28-23(26)17(18)8-9-25/h2-7,10-12,29H,8H2,1H3,(H2,26,28).
What are the key properties of 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile?
2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile has a molecular weight of 400.87 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(2-chloro-7-methylquinolin-3-yl)-6-(4-hydroxyphenyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 135507658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).