2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide

C46H41ClN12O6 — CID 159635907

IUPAC2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
SMILESCNC(=O)CCl.CNC(=O)COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(N)=O)c2c1.NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(O)cc12
InChIInChI=1S/C23H20N6O3.C20H15N5O2.C3H6ClNO/c1-25-20(30)13-32-15-8-9-19-17(11-15)23(28-18-7-3-2-6-16(18)21(24)31)29-22(27-19)14-5-4-10-26-12-14;21-18(27)14-5-1-2-6-16(14)24-20-15-10-13(26)7-8-17(15)23-19(25-20)12-4-3-9-22-11-12;1-5-3(6)2-4/h2-12H,13H2,1H3,(H2,24,31)(H,25,30)(H,27,28,29);1-11,26H,(H2,21,27)(H,23,24,25);2H2,1H3,(H,5,6)
InChIKeyMPSWIUBEUWHFOF-UHFFFAOYSA-N
MW893.37 g/mol
LogP5.87
Rot. Bonds12

About 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide

2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide (PubChem CID 159635907) has the molecular formula C46H41ClN12O6 and a molecular weight of 893.37 g/mol. Its IUPAC name is 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
PubChem CID159635907
Molecular FormulaC46H41ClN12O6
Molecular Weight893.37 g/mol
Exact Mass892.30
IUPAC Name2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
SMILESCNC(=O)CCl.CNC(=O)COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(N)=O)c2c1.NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(O)cc12
InChIInChI=1S/C23H20N6O3.C20H15N5O2.C3H6ClNO/c1-25-20(30)13-32-15-8-9-19-17(11-15)23(28-18-7-3-2-6-16(18)21(24)31)29-22(27-19)14-5-4-10-26-12-14;21-18(27)14-5-1-2-6-16(14)24-20-15-10-13(26)7-8-17(15)23-19(25-20)12-4-3-9-22-11-12;1-5-3(6)2-4/h2-12H,13H2,1H3,(H2,24,31)(H,25,30)(H,27,28,29);1-11,26H,(H2,21,27)(H,23,24,25);2H2,1H3,(H,5,6)
InChIKeyMPSWIUBEUWHFOF-UHFFFAOYSA-N
XLogP5.87
TPSA275.24 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.37
LogP ≤ 55.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide with MolForge

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Related Compounds

2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 67298170
2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
CID 67297950
2-[[6-(2-oxo-2-pyrrolidin-1-ylethoxy)-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71180546
[4-(2-carbamoylanilino)-2-pyridin-3-ylquinazolin-6-yl] N-benzylcarbamate
CID 67298380
2-[(6-ethoxy-2-pyrimidin-5-ylquinazolin-4-yl)amino]benzamide
CID 71180705
2-[[6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide
CID 71181238
N-methyl-2-[2-pyridin-3-yl-4-[3-(trifluoromethoxy)anilino]quinazolin-6-yl]oxyacetamide
CID 71180482
2-[4-[2-(1-aminoethyl)anilino]-2-pyridin-3-ylquinazolin-6-yl]oxy-N-cyclohexylacetamide
CID 135127900
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylbenzamide
CID 144501294
2-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]benzamide
CID 53303494
3-[(6-ethoxy-2-pyridin-3-ylquinazolin-4-yl)amino]thiophene-2-carboxamide
CID 71181121
2-[(6-methoxy-2-pyridazin-4-ylquinazolin-4-yl)amino]benzamide
CID 71274504

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
The IUPAC name of 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide (CID 159635907) is 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
The canonical SMILES for 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide is CNC(=O)CCl.CNC(=O)COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(N)=O)c2c1.NC(=O)c1ccccc1Nc1nc(-c2cccnc2)nc2ccc(O)cc12.
What is the InChIKey of 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
The InChIKey is MPSWIUBEUWHFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3.C20H15N5O2.C3H6ClNO/c1-25-20(30)13-32-15-8-9-19-17(11-15)23(28-18-7-3-2-6-16(18)21(24)31)29-22(27-19)14-5-4-10-26-12-14;21-18(27)14-5-1-2-6-16(14)24-20-15-10-13(26)7-8-17(15)23-19(25-20)12-4-3-9-22-11-12;1-5-3(6)2-4/h2-12H,13H2,1H3,(H2,24,31)(H,25,30)(H,27,28,29);1-11,26H,(H2,21,27)(H,23,24,25);2H2,1H3,(H,5,6).
What are the key properties of 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide?
2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide has a molecular weight of 893.37 g/mol, XLogP of 5.87, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methylacetamide;2-[(6-hydroxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide;2-[[6-[2-(methylamino)-2-oxoethoxy]-2-pyridin-3-ylquinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 159635907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).