9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate

C30H29IN9O3P — CID 142506048

IUPAC9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate
SMILESCCCc1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1ncn2PI
InChIInChI=1S/C25H24N4O3.C5H5IN5P/c1-3-8-22-28-20-12-7-11-19(23(20)24(30)29(22)18-9-5-4-6-10-18)26-15-17-13-14-21(27-16-17)25(31)32-2;6-12-11-2-10-3-4(7)8-1-9-5(3)11/h4-7,9-14,16,26H,3,8,15H2,1-2H3;1-2,12H,(H2,7,8,9)
InChIKeyAHUWIMIDUCBYHN-UHFFFAOYSA-N
MW721.50 g/mol
LogP5.33
Rot. Bonds8

About 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate

9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate (PubChem CID 142506048) has the molecular formula C30H29IN9O3P and a molecular weight of 721.50 g/mol. Its IUPAC name is 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate
PubChem CID142506048
Molecular FormulaC30H29IN9O3P
Molecular Weight721.50 g/mol
Exact Mass721.12
IUPAC Name9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate
SMILESCCCc1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1ncn2PI
InChIInChI=1S/C25H24N4O3.C5H5IN5P/c1-3-8-22-28-20-12-7-11-19(23(20)24(30)29(22)18-9-5-4-6-10-18)26-15-17-13-14-21(27-16-17)25(31)32-2;6-12-11-2-10-3-4(7)8-1-9-5(3)11/h4-7,9-14,16,26H,3,8,15H2,1-2H3;1-2,12H,(H2,7,8,9)
InChIKeyAHUWIMIDUCBYHN-UHFFFAOYSA-N
XLogP5.33
TPSA155.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-methyl-5-[(5-methylpyridine-3-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903275
N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide
CID 142506163
Methyl 2-(1-{6H,7H,8H,9H,10H-azepino[2,1-H]purin-4-YL}piperidine-4-amido)benzoate
CID 20912459
Methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26228669
methyl 5-[(1-ethyl-4-piperidinyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137941
methyl 3-(acetylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162694
Methyl 4-[[3-(cyclohexylcarbamoyl)-6-methylimidazo[1,2-a]pyridin-2-yl]carbamoyl]benzoate
CID 155549687
Methyl 4-[(4-oxo-5-phenylimidazo[4,5-c][1,8]naphthyridin-3-yl)methyl]benzoate
CID 15665366
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269703
Methyl 2-[(4-{2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}piperidine-1-carbonyl)amino]benzoate
CID 16027934
methyl 1-isobutyl-5-(isobutylamino)-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26134993
Methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160687

Frequently Asked Questions

What is the IUPAC name of 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate?
The IUPAC name of 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate (CID 142506048) is 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate is CCCc1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1ncn2PI.
What is the InChIKey of 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate?
The InChIKey is AHUWIMIDUCBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3.C5H5IN5P/c1-3-8-22-28-20-12-7-11-19(23(20)24(30)29(22)18-9-5-4-6-10-18)26-15-17-13-14-21(27-16-17)25(31)32-2;6-12-11-2-10-3-4(7)8-1-9-5(3)11/h4-7,9-14,16,26H,3,8,15H2,1-2H3;1-2,12H,(H2,7,8,9).
What are the key properties of 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate?
9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate has a molecular weight of 721.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 142506048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).