2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide

C28H24N6O3 — CID 122297706

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)nc(C)n2)cc1
InChIInChI=1S/C28H24N6O3/c1-17-7-9-19(10-8-17)31-24-15-25(30-18(2)29-24)32-20-11-13-21(14-12-20)33-26(35)16-34-27(36)22-5-3-4-6-23(22)28(34)37/h3-15H,16H2,1-2H3,(H,33,35)(H2,29,30,31,32)
InChIKeyRGUAFNKQZPWLAP-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.82
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 122297706) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID122297706
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)nc(C)n2)cc1
InChIInChI=1S/C28H24N6O3/c1-17-7-9-19(10-8-17)31-24-15-25(30-18(2)29-24)32-20-11-13-21(14-12-20)33-26(35)16-34-27(36)22-5-3-4-6-23(22)28(34)37/h3-15H,16H2,1-2H3,(H,33,35)(H2,29,30,31,32)
InChIKeyRGUAFNKQZPWLAP-UHFFFAOYSA-N
XLogP4.82
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122291598
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 50748504
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylanilino)phenyl]acetamide
CID 108767299
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
2-(1,3-dioxoisoindol-2-yl)-N-[4-(ethylamino)phenyl]acetamide
CID 23824241
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
N-[4-(2,5-dimethyl-1,3-oxazol-4-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110417065
2-methyl-4-N-(4-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876865
2-(1,3-dioxoisoindol-2-yl)-N-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 78832688
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(3-methylphenoxy)acetamide
CID 122297687

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 122297706) is 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)nc(C)n2)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is RGUAFNKQZPWLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-17-7-9-19(10-8-17)31-24-15-25(30-18(2)29-24)32-20-11-13-21(14-12-20)33-26(35)16-34-27(36)22-5-3-4-6-23(22)28(34)37/h3-15H,16H2,1-2H3,(H,33,35)(H2,29,30,31,32).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122297706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).