2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide

C27H28N6O3 — CID 39540741

IUPAC2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCCN3CCN(c4ncccn4)CC3)cc2C1=O
InChIInChI=1S/C27H28N6O3/c1-19-6-2-3-7-23(19)33-25(35)21-9-8-20(18-22(21)26(33)36)24(34)28-12-5-13-31-14-16-32(17-15-31)27-29-10-4-11-30-27/h2-4,6-11,18H,5,12-17H2,1H3,(H,28,34)
InChIKeyPOSRDASISBCYQS-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.53
Rot. Bonds7

About 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide

2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 39540741) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
PubChem CID39540741
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCCN3CCN(c4ncccn4)CC3)cc2C1=O
InChIInChI=1S/C27H28N6O3/c1-19-6-2-3-7-23(19)33-25(35)21-9-8-20(18-22(21)26(33)36)24(34)28-12-5-13-31-14-16-32(17-15-31)27-29-10-4-11-30-27/h2-4,6-11,18H,5,12-17H2,1H3,(H,28,34)
InChIKeyPOSRDASISBCYQS-UHFFFAOYSA-N
XLogP2.53
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 24783746
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042302
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
CID 46557209
2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9488931
3-(methoxymethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39540479
2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide
CID 46473145
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide (CID 39540741) is 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide is Cc1ccccc1N1C(=O)c2ccc(C(=O)NCCCN3CCN(c4ncccn4)CC3)cc2C1=O.
What is the InChIKey of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide?
The InChIKey is POSRDASISBCYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-19-6-2-3-7-23(19)33-25(35)21-9-8-20(18-22(21)26(33)36)24(34)28-12-5-13-31-14-16-32(17-15-31)27-29-10-4-11-30-27/h2-4,6-11,18H,5,12-17H2,1H3,(H,28,34).
What are the key properties of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide?
2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 39540741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).