4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C31H29N5O5 — CID 121273567

IUPAC4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1
InChIInChI=1S/C31H29N5O5/c1-2-5-30(37)34-26-20-24-25(21-28(26)40-19-16-36-14-17-39-18-15-36)32-13-11-27(24)41-23-9-7-22(8-10-23)31(38)35-29-6-3-4-12-33-29/h3-4,6-13,20-21H,14-19H2,1H3,(H,34,37)(H,33,35,38)
InChIKeyOPKHZFMFWCMAPS-UHFFFAOYSA-N
MW551.60 g/mol
LogP4.35
Rot. Bonds9

About 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273567) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121273567
Molecular FormulaC31H29N5O5
Molecular Weight551.60 g/mol
Exact Mass551.22
IUPAC Name4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1
InChIInChI=1S/C31H29N5O5/c1-2-5-30(37)34-26-20-24-25(21-28(26)40-19-16-36-14-17-39-18-15-36)32-13-11-27(24)41-23-9-7-22(8-10-23)31(38)35-29-6-3-4-12-33-29/h3-4,6-13,20-21H,14-19H2,1H3,(H,34,37)(H,33,35,38)
InChIKeyOPKHZFMFWCMAPS-UHFFFAOYSA-N
XLogP4.35
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

Amg-458
CID 24764449
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
1-(2-hydroxypropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 11962976
1-(2-hydroxyethyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 11963057
N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-1-methyl-3-oxo-2-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide
CID 11963344
N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-1-methyl-3-oxo-2-phenyl-5-pyridin-2-ylpyrazole-4-carboxamide
CID 11963386
N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-1-methyl-3-oxo-2-phenyl-5-pyridin-3-ylpyrazole-4-carboxamide
CID 59598432
4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273411
4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273414
4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273724
4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121280705
4-[7-methoxy-6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121280741

Frequently Asked Questions

What is the IUPAC name of 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273567) is 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1.
What is the InChIKey of 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is OPKHZFMFWCMAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5/c1-2-5-30(37)34-26-20-24-25(21-28(26)40-19-16-36-14-17-39-18-15-36)32-13-11-27(24)41-23-9-7-22(8-10-23)31(38)35-29-6-3-4-12-33-29/h3-4,6-13,20-21H,14-19H2,1H3,(H,34,37)(H,33,35,38).
What are the key properties of 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 551.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(but-2-ynoylamino)-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).