1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

C17H15BrN6O — CID 19147207

IUPAC1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc(Br)cn3)c2N)cc1
InChIInChI=1S/C17H15BrN6O/c1-10(25)11-2-5-13(6-3-11)23-16-15(19)17(22-9-21-16)24-14-7-4-12(18)8-20-14/h2-9H,19H2,1H3,(H2,20,21,22,23,24)
InChIKeyMCKIZYAOYXLHGB-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 19147207) has the molecular formula C17H15BrN6O and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID19147207
Molecular FormulaC17H15BrN6O
Molecular Weight399.25 g/mol
Exact Mass398.05
IUPAC Name1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc(Br)cn3)c2N)cc1
InChIInChI=1S/C17H15BrN6O/c1-10(25)11-2-5-13(6-3-11)23-16-15(19)17(22-9-21-16)24-14-7-4-12(18)8-20-14/h2-9H,19H2,1H3,(H2,20,21,22,23,24)
InChIKeyMCKIZYAOYXLHGB-UHFFFAOYSA-N
XLogP3.91
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)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

1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 19137129
1-[4-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22545200
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242
1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 702723
4-N-(5-bromo-2-pyridinyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135431
4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
CID 19146453
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
6-N-(5-bromo-2-pyridinyl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 19144598
6-N-(5-bromo-2-pyridinyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136762
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 19147207) is 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3ccc(Br)cn3)c2N)cc1.
What is the InChIKey of 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is MCKIZYAOYXLHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O/c1-10(25)11-2-5-13(6-3-11)23-16-15(19)17(22-9-21-16)24-14-7-4-12(18)8-20-14/h2-9H,19H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 399.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 19147207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).