3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide

C27H24N6O3 — CID 44599680

IUPAC3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(C)c(N(C(C)=O)c3nccc(-c4cccnc4)n3)c2)c1
InChIInChI=1S/C27H24N6O3/c1-17-9-10-23(31-26(36)20-6-4-8-22(14-20)30-18(2)34)15-25(17)33(19(3)35)27-29-13-11-24(32-27)21-7-5-12-28-16-21/h4-16H,1-3H3,(H,30,34)(H,31,36)
InChIKeyPAHYSIXASORKOB-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.74
Rot. Bonds6

About 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide

3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide (PubChem CID 44599680) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide
PubChem CID44599680
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(C)c(N(C(C)=O)c3nccc(-c4cccnc4)n3)c2)c1
InChIInChI=1S/C27H24N6O3/c1-17-9-10-23(31-26(36)20-6-4-8-22(14-20)30-18(2)34)15-25(17)33(19(3)35)27-29-13-11-24(32-27)21-7-5-12-28-16-21/h4-16H,1-3H3,(H,30,34)(H,31,36)
InChIKeyPAHYSIXASORKOB-UHFFFAOYSA-N
XLogP4.74
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
CID 21113109
3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 169489573
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
CID 134557684
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 157246719
2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 141403630
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 56961508
4-cyano-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 90975306
4-methoxy-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91345403
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 91248668

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
The IUPAC name of 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide (CID 44599680) is 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
The canonical SMILES for 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2ccc(C)c(N(C(C)=O)c3nccc(-c4cccnc4)n3)c2)c1.
What is the InChIKey of 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
The InChIKey is PAHYSIXASORKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-17-9-10-23(31-26(36)20-6-4-8-22(14-20)30-18(2)34)15-25(17)33(19(3)35)27-29-13-11-24(32-27)21-7-5-12-28-16-21/h4-16H,1-3H3,(H,30,34)(H,31,36).
What are the key properties of 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide?
3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide has a molecular weight of 480.53 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 44599680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).