4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide

C27H24N8O — CID 67200918

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C27H24N8O/c1-16-14-25(35-27(29)31-16)33-20-5-2-17(3-6-20)26(36)34-21-9-7-19(8-10-21)32-24-12-13-30-23-11-4-18(28)15-22(23)24/h2-15H,28H2,1H3,(H,30,32)(H,34,36)(H3,29,31,33,35)
InChIKeyUEQWGZYNVWFREA-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.24
Rot. Bonds6

About 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide (PubChem CID 67200918) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide
PubChem CID67200918
Molecular FormulaC27H24N8O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C27H24N8O/c1-16-14-25(35-27(29)31-16)33-20-5-2-17(3-6-20)26(36)34-21-9-7-19(8-10-21)32-24-12-13-30-23-11-4-18(28)15-22(23)24/h2-15H,28H2,1H3,(H,30,32)(H,34,36)(H3,29,31,33,35)
InChIKeyUEQWGZYNVWFREA-UHFFFAOYSA-N
XLogP5.24
TPSA143.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide
CID 24844585
N-(4-aminophenyl)-4-[(2,6-diaminopyrimidin-4-yl)amino]benzamide
CID 59457974
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]benzamide
CID 142700397
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
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
4-[(6-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-2-ylamino)phenyl]benzamide
CID 170005617
4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
CID 24857954
1-[4-[(2-amino-6-methylpyrimidin-4-yl)methyl]phenyl]-2-[4-[(6-methylquinolin-4-yl)amino]phenyl]ethanone
CID 58472419
4-[(6-fluoroquinolin-4-yl)amino]-N-[6-(pyridin-4-ylamino)-3-pyridinyl]benzamide
CID 157044112

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide (CID 67200918) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide is Cc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)cc2)nc(N)n1.
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide?
The InChIKey is UEQWGZYNVWFREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c1-16-14-25(35-27(29)31-16)33-20-5-2-17(3-6-20)26(36)34-21-9-7-19(8-10-21)32-24-12-13-30-23-11-4-18(28)15-22(23)24/h2-15H,28H2,1H3,(H,30,32)(H,34,36)(H3,29,31,33,35).
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide?
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide has a molecular weight of 476.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 67200918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).