[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate

C32H33ClN6O4 — CID 177021243

IUPAC[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(Nc3ccc(OCc4ncccc4C)cc3Cl)c(C#N)cnc2cc1OC(=O)N1CC(C)(C)NCC1C
InChIInChI=1S/C32H33ClN6O4/c1-19-7-6-10-35-27(19)17-42-22-8-9-25(24(33)11-22)38-30-21(14-34)16-36-26-13-29(28(41-5)12-23(26)30)43-31(40)39-18-32(3,4)37-15-20(39)2/h6-13,16,20,37H,15,17-18H2,1-5H3,(H,36,38)
InChIKeyHHNYVTUKRUEWEE-UHFFFAOYSA-N
MW601.11 g/mol
LogP6.37
Rot. Bonds7

About [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate (PubChem CID 177021243) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate
PubChem CID177021243
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(Nc3ccc(OCc4ncccc4C)cc3Cl)c(C#N)cnc2cc1OC(=O)N1CC(C)(C)NCC1C
InChIInChI=1S/C32H33ClN6O4/c1-19-7-6-10-35-27(19)17-42-22-8-9-25(24(33)11-22)38-30-21(14-34)16-36-26-13-29(28(41-5)12-23(26)30)43-31(40)39-18-32(3,4)37-15-20(39)2/h6-13,16,20,37H,15,17-18H2,1-5H3,(H,36,38)
InChIKeyHHNYVTUKRUEWEE-UHFFFAOYSA-N
XLogP6.37
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] (2R)-4-ethyl-2,5,5-trimethylpiperazine-1-carboxylate
CID 177021130
[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 3-ethyl-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 177021099
[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 4-ethylpiperazine-1-carboxylate
CID 177021298
7-(7-azaspiro[3.5]nonan-2-yloxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-6-methoxyquinoline-3-carbonitrile
CID 177021103
4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-[2-[4-hydroxy-1-(2-hydroxyethyl)cyclohexyl]ethylamino]-6-methoxyquinoline-3-carbonitrile;formaldehyde
CID 177021267
N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
CID 177021133
7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinoline-3-carbonitrile
CID 177021342
N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220722
N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
CID 159239064
N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220517
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220782

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate?
The IUPAC name of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate (CID 177021243) is [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate?
The canonical SMILES for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate is COc1cc2c(Nc3ccc(OCc4ncccc4C)cc3Cl)c(C#N)cnc2cc1OC(=O)N1CC(C)(C)NCC1C.
What is the InChIKey of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate?
The InChIKey is HHNYVTUKRUEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-19-7-6-10-35-27(19)17-42-22-8-9-25(24(33)11-22)38-30-21(14-34)16-36-26-13-29(28(41-5)12-23(26)30)43-31(40)39-18-32(3,4)37-15-20(39)2/h6-13,16,20,37H,15,17-18H2,1-5H3,(H,36,38).
What are the key properties of [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate?
[4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate has a molecular weight of 601.11 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-6-methoxyquinolin-7-yl] 2,5,5-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).