1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone

C30H27N5O — CID 58472419

IUPAC1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone
SMILESCc1ccc2nccc(Nc3ccc(CC(=O)c4ccc(Cc5cc(C)nc(N)n5)cc4)cc3)c2c1
InChIInChI=1S/C30H27N5O/c1-19-3-12-27-26(15-19)28(13-14-32-27)34-24-10-6-22(7-11-24)18-29(36)23-8-4-21(5-9-23)17-25-16-20(2)33-30(31)35-25/h3-16H,17-18H2,1-2H3,(H,32,34)(H2,31,33,35)
InChIKeyWTKKHXNAWLTGTP-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.98
Rot. Bonds7

About 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone

1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone (PubChem CID 58472419) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone
PubChem CID58472419
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone
SMILESCc1ccc2nccc(Nc3ccc(CC(=O)c4ccc(Cc5cc(C)nc(N)n5)cc4)cc3)c2c1
InChIInChI=1S/C30H27N5O/c1-19-3-12-27-26(15-19)28(13-14-32-27)34-24-10-6-22(7-11-24)18-29(36)23-8-4-21(5-9-23)17-25-16-20(2)33-30(31)35-25/h3-16H,17-18H2,1-2H3,(H,32,34)(H2,31,33,35)
InChIKeyWTKKHXNAWLTGTP-UHFFFAOYSA-N
XLogP5.98
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone with MolForge

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Related Compounds

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide
CID 67200918
4-amino-N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide;N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide;methane
CID 172943021
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527
N-(4-chlorophenyl)-6-ethylquinolin-4-amine
CID 53264796
N-(4-ethenylphenyl)-6-methylquinolin-4-amine
CID 157044190
4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
CID 157295084
methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
CID 157189950
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
CID 58472452
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314
2-[(6-methylquinolin-4-yl)amino]propanoic acid
CID 83840397
N-[(4-methoxyphenyl)methyl]-6-methylquinolin-4-amine
CID 133466915
N-(4-chlorophenyl)-6-methylsulfinylquinolin-4-amine
CID 118352001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone (CID 58472419) is 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone is Cc1ccc2nccc(Nc3ccc(CC(=O)c4ccc(Cc5cc(C)nc(N)n5)cc4)cc3)c2c1.
What is the InChIKey of 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone?
The InChIKey is WTKKHXNAWLTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c1-19-3-12-27-26(15-19)28(13-14-32-27)34-24-10-6-22(7-11-24)18-29(36)23-8-4-21(5-9-23)17-25-16-20(2)33-30(31)35-25/h3-16H,17-18H2,1-2H3,(H,32,34)(H2,31,33,35).
What are the key properties of 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone?
1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone has a molecular weight of 473.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 58472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).