4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide

C54H44Cl5I6N22O4- — CID 157052159

IUPAC4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide
SMILESC.Clc1cccc(-c2nc(Cl)c3[nH]cnc3n2)c1.Clc1cccc(-c2nc(Nc3ccncc3)c3[nH]cnc3n2)c1.I.II.I[I-]I.NC(=O)c1[nH]cnc1N.NC(=O)c1[nH]cnc1NC(=O)c1cccc(Cl)c1.O=c1[nH]c(-c2cccc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C16H11ClN6.C11H6Cl2N4.C11H9ClN4O2.C11H7ClN4O.C4H6N4O.CH4.I3.I2.HI/c17-11-3-1-2-10(8-11)14-22-15-13(19-9-20-15)16(23-14)21-12-4-6-18-7-5-12;12-7-3-1-2-6(4-7)10-16-9(13)8-11(17-10)15-5-14-8;12-7-3-1-2-6(4-7)11(18)16-10-8(9(13)17)14-5-15-10;12-7-3-1-2-6(4-7)9-15-10-8(11(17)16-9)13-5-14-10;5-3-2(4(6)9)7-1-8-3;;1-3-2;1-2;/h1-9H,(H2,18,19,20,21,22,23);1-5H,(H,14,15,16,17);1-5H,(H2,13,17)(H,14,15)(H,16,18);1-5H,(H2,13,14,15,16,17);1H,5H2,(H2,6,9)(H,7,8);1H4;;;1H/q;;;;;;-1;;
InChIKeyNJQSMGWOYFXLPW-UHFFFAOYSA-N
MW2003.79 g/mol
LogP11.41
Rot. Bonds9

About 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide

4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide (PubChem CID 157052159) has the molecular formula C54H44Cl5I6N22O4- and a molecular weight of 2003.79 g/mol. Its IUPAC name is 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide
PubChem CID157052159
Molecular FormulaC54H44Cl5I6N22O4-
Molecular Weight2003.79 g/mol
Exact Mass2000.66
IUPAC Name4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide
SMILESC.Clc1cccc(-c2nc(Cl)c3[nH]cnc3n2)c1.Clc1cccc(-c2nc(Nc3ccncc3)c3[nH]cnc3n2)c1.I.II.I[I-]I.NC(=O)c1[nH]cnc1N.NC(=O)c1[nH]cnc1NC(=O)c1cccc(Cl)c1.O=c1[nH]c(-c2cccc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C16H11ClN6.C11H6Cl2N4.C11H9ClN4O2.C11H7ClN4O.C4H6N4O.CH4.I3.I2.HI/c17-11-3-1-2-10(8-11)14-22-15-13(19-9-20-15)16(23-14)21-12-4-6-18-7-5-12;12-7-3-1-2-6(4-7)10-16-9(13)8-11(17-10)15-5-14-8;12-7-3-1-2-6(4-7)11(18)16-10-8(9(13)17)14-5-15-10;12-7-3-1-2-6(4-7)9-15-10-8(11(17)16-9)13-5-14-10;5-3-2(4(6)9)7-1-8-3;;1-3-2;1-2;/h1-9H,(H2,18,19,20,21,22,23);1-5H,(H,14,15,16,17);1-5H,(H2,13,17)(H,14,15)(H,16,18);1-5H,(H2,13,14,15,16,17);1H,5H2,(H2,6,9)(H,7,8);1H4;;;1H/q;;;;;;-1;;
InChIKeyNJQSMGWOYFXLPW-UHFFFAOYSA-N
XLogP11.41
TPSA406.93 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.79
LogP ≤ 511.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

8-chloro-2-[3-(1,1-difluoroethyl)phenyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-3-methylbutyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methylpropyl]-2-phenylisoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 160304952
N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide;N-but-2-ynyl-N-cyclohexyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-but-2-ynyl-N-(2-methylpropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carboxamide;molecular hydrogen
CID 161769179
N-[6-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[6-chloro-5-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[6-chloro-5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 162045223
CID 139247905
CID 139247905
N-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-[2-[[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide
CID 139247906
N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)benzamide
CID 139247907
CID 139247908
CID 139247908
CID 139247910
CID 139247910
[5-chloro-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone;[5-chloro-6-[4-(7H-purin-6-yl)piperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 69906579
2-[4-(5-chloro-1H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl]benzamide;1H-imidazo[4,5-b]pyridine
CID 87803689
[6-[4-(2-amino-7H-purin-6-yl)-2-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]-pyrrolidin-1-ylmethanone;[6-[4-(4-amino-1,3,5-triazin-2-yl)piperazin-1-yl]-5-chloro-3-pyridinyl]-pyrrolidin-1-ylmethanone;[5-chloro-6-[3-methyl-4-(7H-purin-6-yl)piperazin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 88062762
N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]butyl]imidazo[1,2-a]pyridine-6-carboxamide;N-[4-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 90012131

Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide (CID 157052159) is 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide is C.Clc1cccc(-c2nc(Cl)c3[nH]cnc3n2)c1.Clc1cccc(-c2nc(Nc3ccncc3)c3[nH]cnc3n2)c1.I.II.I[I-]I.NC(=O)c1[nH]cnc1N.NC(=O)c1[nH]cnc1NC(=O)c1cccc(Cl)c1.O=c1[nH]c(-c2cccc(Cl)c2)nc2nc[nH]c12.
What is the InChIKey of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide?
The InChIKey is NJQSMGWOYFXLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6.C11H6Cl2N4.C11H9ClN4O2.C11H7ClN4O.C4H6N4O.CH4.I3.I2.HI/c17-11-3-1-2-10(8-11)14-22-15-13(19-9-20-15)16(23-14)21-12-4-6-18-7-5-12;12-7-3-1-2-6(4-7)10-16-9(13)8-11(17-10)15-5-14-8;12-7-3-1-2-6(4-7)11(18)16-10-8(9(13)17)14-5-15-10;12-7-3-1-2-6(4-7)9-15-10-8(11(17)16-9)13-5-14-10;5-3-2(4(6)9)7-1-8-3;;1-3-2;1-2;/h1-9H,(H2,18,19,20,21,22,23);1-5H,(H,14,15,16,17);1-5H,(H2,13,17)(H,14,15)(H,16,18);1-5H,(H2,13,14,15,16,17);1H,5H2,(H2,6,9)(H,7,8);1H4;;;1H/q;;;;;;-1;;.
What are the key properties of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide?
4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide has a molecular weight of 2003.79 g/mol, XLogP of 11.41, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-1,7-dihydropurin-6-one;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 157052159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).