6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile

C25H22ClN5O2 — CID 177179101

IUPAC6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
SMILESCCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N
InChIInChI=1S/C25H22ClN5O2/c1-3-32-24-12-22-18(11-21(24)28)25(19(13-27)15(2)30-22)31-16-7-8-23(20(26)10-16)33-14-17-6-4-5-9-29-17/h4-12H,3,14,28H2,1-2H3,(H,30,31)
InChIKeyDIGHZBMHXKECFM-UHFFFAOYSA-N
MW459.94 g/mol
LogP5.77
Rot. Bonds7

About 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile

6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile (PubChem CID 177179101) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
PubChem CID177179101
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
SMILESCCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N
InChIInChI=1S/C25H22ClN5O2/c1-3-32-24-12-22-18(11-21(24)28)25(19(13-27)15(2)30-22)31-16-7-8-23(20(26)10-16)33-14-17-6-4-5-9-29-17/h4-12H,3,14,28H2,1-2H3,(H,30,31)
InChIKeyDIGHZBMHXKECFM-UHFFFAOYSA-N
XLogP5.77
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
CID 177179136
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)phenoxy]-7-ethoxy-2-ethylquinoline-3-carbonitrile
CID 177179378
N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide
CID 177179628
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471289
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
CID 145220736
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
CID 69260779
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
CID 134556449
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
CID 118927925
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile
CID 161335811
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 143981785
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide
CID 175393060

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile (CID 177179101) is 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile is CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N.
What is the InChIKey of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile?
The InChIKey is DIGHZBMHXKECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-3-32-24-12-22-18(11-21(24)28)25(19(13-27)15(2)30-22)31-16-7-8-23(20(26)10-16)33-14-17-6-4-5-9-29-17/h4-12H,3,14,28H2,1-2H3,(H,30,31).
What are the key properties of 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile?
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile has a molecular weight of 459.94 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile is sourced from PubChem (CID 177179101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).