4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide

C25H19N5O3 — CID 121273577

IUPAC4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
SMILESCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4nccc(C)n4)cc3)c2c1
InChIInChI=1S/C25H19N5O3/c1-3-4-23(31)29-18-7-10-21-20(15-18)22(12-14-26-21)33-19-8-5-17(6-9-19)24(32)30-25-27-13-11-16(2)28-25/h5-15H,1-2H3,(H,29,31)(H,27,28,30,32)
InChIKeyCJDPQDMVNXZFTH-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.34
Rot. Bonds5

About 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide

4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide (PubChem CID 121273577) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
PubChem CID121273577
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
SMILESCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4nccc(C)n4)cc3)c2c1
InChIInChI=1S/C25H19N5O3/c1-3-4-23(31)29-18-7-10-21-20(15-18)22(12-14-26-21)33-19-8-5-17(6-9-19)24(32)30-25-27-13-11-16(2)28-25/h5-15H,1-2H3,(H,29,31)(H,27,28,30,32)
InChIKeyCJDPQDMVNXZFTH-UHFFFAOYSA-N
XLogP4.34
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
CID 121273677
4-(6-aminoquinolin-4-yl)oxy-N-(4-ethyl-2-pyridinyl)benzamide
CID 121273481
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 121273693
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 145059730
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide
CID 145059750
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 22132777
N-[4-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 170109098
ethyl 2-benzamido-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetate
CID 139803936
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607

Frequently Asked Questions

What is the IUPAC name of 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
The IUPAC name of 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide (CID 121273577) is 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
The canonical SMILES for 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide is CC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4nccc(C)n4)cc3)c2c1.
What is the InChIKey of 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
The InChIKey is CJDPQDMVNXZFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-3-4-23(31)29-18-7-10-21-20(15-18)22(12-14-26-21)33-19-8-5-17(6-9-19)24(32)30-25-27-13-11-16(2)28-25/h5-15H,1-2H3,(H,29,31)(H,27,28,30,32).
What are the key properties of 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide?
4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide has a molecular weight of 437.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 121273577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).