4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide

C32H29I2N8O3- — CID 24844585

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)cc4)cc3)cc2)nc(N)n1.[I-].[I-]
InChIInChI=1S/C32H28N8O3.2HI/c1-20-18-28(39-32(33)34-20)35-24-11-5-21(6-12-24)29(41)36-25-13-7-22(8-14-25)30(42)37-26-15-9-23(10-16-26)31(43)38-27-4-3-17-40(2)19-27;;/h3-19H,1-2H3,(H5-,33,34,35,36,37,38,39,41,42,43);2*1H/p-1
InChIKeyNUQDNEGMUPUSNC-UHFFFAOYSA-M
MW827.45 g/mol
LogP-1.30
Rot. Bonds8

About 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide (PubChem CID 24844585) has the molecular formula C32H29I2N8O3- and a molecular weight of 827.45 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide
PubChem CID24844585
Molecular FormulaC32H29I2N8O3-
Molecular Weight827.45 g/mol
Exact Mass827.05
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)cc4)cc3)cc2)nc(N)n1.[I-].[I-]
InChIInChI=1S/C32H28N8O3.2HI/c1-20-18-28(39-32(33)34-20)35-24-11-5-21(6-12-24)29(41)36-25-13-7-22(8-14-25)30(42)37-26-15-9-23(10-16-26)31(43)38-27-4-3-17-40(2)19-27;;/h3-19H,1-2H3,(H5-,33,34,35,36,37,38,39,41,42,43);2*1H/p-1
InChIKeyNUQDNEGMUPUSNC-UHFFFAOYSA-M
XLogP-1.30
TPSA155.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.45
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-aminoquinolin-4-yl)amino]phenyl]benzamide
CID 67200918
N-(4-aminophenyl)-4-[(2,6-diaminopyrimidin-4-yl)amino]benzamide
CID 59457974
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-nitrobenzamide
CID 59458008
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-5-nitropyridine-2-carboxamide
CID 59458006
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
CID 27621694
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 80790051
2-N,7-N-bis(1-methylpyridin-1-ium-3-yl)-1,8-naphthyridine-2,7-dicarboxamide
CID 56957499
4-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 157044269

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide?
The IUPAC name of 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) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide is Cc1cc(Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)cc4)cc3)cc2)nc(N)n1.[I-].[I-].
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide?
The InChIKey is NUQDNEGMUPUSNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N8O3.2HI/c1-20-18-28(39-32(33)34-20)35-24-11-5-21(6-12-24)29(41)36-25-13-7-22(8-14-25)30(42)37-26-15-9-23(10-16-26)31(43)38-27-4-3-17-40(2)19-27;;/h3-19H,1-2H3,(H5-,33,34,35,36,37,38,39,41,42,43);2*1H/p-1.
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide?
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide has a molecular weight of 827.45 g/mol, XLogP of -1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide is sourced from PubChem (CID 24844585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).