4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide

C28H30N6O3 — CID 122295907

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
SMILESCc1cc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C28H30N6O3/c1-19-18-24(32-28(29-19)33-15-5-2-6-16-33)30-20-11-13-21(14-12-20)31-25(35)10-7-17-34-26(36)22-8-3-4-9-23(22)27(34)37/h3-4,8-9,11-14,18H,2,5-7,10,15-17H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyFFNVMGVQMLWVGM-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.53
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide (PubChem CID 122295907) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
PubChem CID122295907
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
SMILESCc1cc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C28H30N6O3/c1-19-18-24(32-28(29-19)33-15-5-2-6-16-33)30-20-11-13-21(14-12-20)31-25(35)10-7-17-34-26(36)22-8-3-4-9-23(22)27(34)37/h3-4,8-9,11-14,18H,2,5-7,10,15-17H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyFFNVMGVQMLWVGM-UHFFFAOYSA-N
XLogP4.53
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 122297382
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108765888
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylphenyl)butanamide
CID 110362135
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 121090371
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-phenylmethoxyacetamide
CID 122295935
2-(4-methoxyphenyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 121090418
2-(1H-indol-3-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 121090431
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-11-(1,3-dioxoisoindol-2-yl)undecanamide
CID 3336490
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 122288373
2-(4-methyl-6-oxopyrimidin-1-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122295755
2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide (CID 122295907) is 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide is Cc1cc(Nc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide?
The InChIKey is FFNVMGVQMLWVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19-18-24(32-28(29-19)33-15-5-2-6-16-33)30-20-11-13-21(14-12-20)31-25(35)10-7-17-34-26(36)22-8-3-4-9-23(22)27(34)37/h3-4,8-9,11-14,18H,2,5-7,10,15-17H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide has a molecular weight of 498.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide is sourced from PubChem (CID 122295907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).