N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide

C25H21N5O3 — CID 162431941

IUPACN-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccn(C)c(=O)c4)c(C)c3)c2c1
InChIInChI=1S/C25H21N5O3/c1-4-5-23(31)28-18-6-8-21-20(13-18)25(27-15-26-21)29-17-7-9-22(16(2)12-17)33-19-10-11-30(3)24(32)14-19/h6-15H,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyJOUPELNBBPCWRM-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.13
Rot. Bonds5

About N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide

N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide (PubChem CID 162431941) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
PubChem CID162431941
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC NameN-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccn(C)c(=O)c4)c(C)c3)c2c1
InChIInChI=1S/C25H21N5O3/c1-4-5-23(31)28-18-6-8-21-20(13-18)25(27-15-26-21)29-17-7-9-22(16(2)12-17)33-19-10-11-30(3)24(32)14-19/h6-15H,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyJOUPELNBBPCWRM-UHFFFAOYSA-N
XLogP4.13
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]but-2-ynamide
CID 162431474
N-[4-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 170109098
3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
CID 162431714
disodium;[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-5-oxopent-3-ynyl] phosphate
CID 162431506
6-iodophosphanyloxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]hex-2-ynamide
CID 162431971
5-[tert-butyl(dimethyl)silyl]oxy-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]pent-2-ynamide
CID 162431814
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-2-propylpentanamide
CID 71196517
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 146663214
4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 170109140
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?
The IUPAC name of N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide (CID 162431941) is N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide.
What is the SMILES notation for N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?
The canonical SMILES for N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide is CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccn(C)c(=O)c4)c(C)c3)c2c1.
What is the InChIKey of N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?
The InChIKey is JOUPELNBBPCWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-4-5-23(31)28-18-6-8-21-20(13-18)25(27-15-26-21)29-17-7-9-22(16(2)12-17)33-19-10-11-30(3)24(32)14-19/h6-15H,1-3H3,(H,28,31)(H,26,27,29).
What are the key properties of N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?
N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide has a molecular weight of 439.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 162431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).