1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

C22H20N6O — CID 22547428

IUPAC1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2N)c1
InChIInChI=1S/C22H20N6O/c1-13-9-10-15-5-4-8-18(20(15)26-13)28-22-19(23)21(24-12-25-22)27-17-7-3-6-16(11-17)14(2)29/h3-12H,23H2,1-2H3,(H2,24,25,27,28)
InChIKeyNRLLRIPSWPNHEQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.61
Rot. Bonds5

About 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547428) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547428
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2N)c1
InChIInChI=1S/C22H20N6O/c1-13-9-10-15-5-4-8-18(20(15)26-13)28-22-19(23)21(24-12-25-22)27-17-7-3-6-16(11-17)14(2)29/h3-12H,23H2,1-2H3,(H2,24,25,27,28)
InChIKeyNRLLRIPSWPNHEQ-UHFFFAOYSA-N
XLogP4.61
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-(3-chlorophenyl)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144885
methyl 4-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19144895
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
N'-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]benzohydrazide
CID 19144908
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[3-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547532
1-[3-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547533
ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19142000
1-[3-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]phenyl]ethanone
CID 22543595
6-N-(2-methylquinolin-8-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135607
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547511
N'-[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19144912

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 22547428) is 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Nc3cccc4ccc(C)nc34)c2N)c1.
What is the InChIKey of 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is NRLLRIPSWPNHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-13-9-10-15-5-4-8-18(20(15)26-13)28-22-19(23)21(24-12-25-22)27-17-7-3-6-16(11-17)14(2)29/h3-12H,23H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 384.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).