2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one

C84H112Cl4N27O9+ — CID 157133296

IUPAC2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
SMILESCOc1c(C)c(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c[n+](O)c1C.COc1c(C)ncc(Cn2c(=O)n(CCC=C(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)ncc(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)ncc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C22H33ClN7O3.C22H32ClN7O2.C20H22ClN7O2.C20H25ClN6O2/c1-12(2)27(13(3)4)8-9-28-17-19(23)25-21(24)26-20(17)29(22(28)31)10-16-11-30(32)15(6)18(33-7)14(16)5;1-12(2)28(13(3)4)8-9-29-17-19(23)26-21(24)27-20(17)30(22(29)31)11-16-10-25-15(6)18(32-7)14(16)5;1-12-14(10-23-13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26;1-11(2)7-6-8-26-15-17(21)24-19(22)25-18(15)27(20(26)28)10-14-9-23-13(4)16(29-5)12(14)3/h11-13,32H,8-10H2,1-7H3,(H2,24,25,26);10,12-13H,8-9,11H2,1-7H3,(H2,24,26,27);4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25);7,9H,6,8,10H2,1-5H3,(H2,22,24,25)/q+1;;;
InChIKeyAQLHAQVGXXUXKF-UHFFFAOYSA-N
MW1785.81 g/mol
LogP10.81
Rot. Bonds28

About 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one

2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (PubChem CID 157133296) has the molecular formula C84H112Cl4N27O9+ and a molecular weight of 1785.81 g/mol. Its IUPAC name is 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
PubChem CID157133296
Molecular FormulaC84H112Cl4N27O9+
Molecular Weight1785.81 g/mol
Exact Mass1782.79
IUPAC Name2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
SMILESCOc1c(C)c(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c[n+](O)c1C.COc1c(C)ncc(Cn2c(=O)n(CCC=C(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)ncc(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)ncc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C22H33ClN7O3.C22H32ClN7O2.C20H22ClN7O2.C20H25ClN6O2/c1-12(2)27(13(3)4)8-9-28-17-19(23)25-21(24)26-20(17)29(22(28)31)10-16-11-30(32)15(6)18(33-7)14(16)5;1-12(2)28(13(3)4)8-9-29-17-19(23)26-21(24)27-20(17)30(22(29)31)11-16-10-25-15(6)18(32-7)14(16)5;1-12-14(10-23-13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26;1-11(2)7-6-8-26-15-17(21)24-19(22)25-18(15)27(20(26)28)10-14-9-23-13(4)16(29-5)12(14)3/h11-13,32H,8-10H2,1-7H3,(H2,24,25,26);10,12-13H,8-9,11H2,1-7H3,(H2,24,26,27);4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25);7,9H,6,8,10H2,1-5H3,(H2,22,24,25)/q+1;;;
InChIKeyAQLHAQVGXXUXKF-UHFFFAOYSA-N
XLogP10.81
TPSA426.03 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.81
LogP ≤ 510.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
CID 59002313
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]purin-8-one
CID 87864483
2-amino-6-chloro-7-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-8-one
CID 87864338
2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
CID 59002302
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylpurin-8-one
CID 24784386
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-morpholin-4-ylethyl)purin-8-one
CID 87691956
4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
CID 11950513
6-bromo-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-2-amine;methanol
CID 143429711
4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 11325088
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
CID 87864242
2-amino-6-chloro-9-[(4-chloro-1-hydroxy-3,5-dimethyl-2H-pyridin-6-yl)methyl]-7-[2-(3-pyrrol-1-ylpropylamino)ethyl]purin-8-one
CID 24782352
methyl 2-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
CID 75274304

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The IUPAC name of 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one (CID 157133296) is 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The canonical SMILES for 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is COc1c(C)c(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c[n+](O)c1C.COc1c(C)ncc(Cn2c(=O)n(CCC=C(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)ncc(Cn2c(=O)n(CCN(C(C)C)C(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)ncc(Cn2c(=O)n(CCn3cccc3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
The InChIKey is AQLHAQVGXXUXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN7O3.C22H32ClN7O2.C20H22ClN7O2.C20H25ClN6O2/c1-12(2)27(13(3)4)8-9-28-17-19(23)25-21(24)26-20(17)29(22(28)31)10-16-11-30(32)15(6)18(33-7)14(16)5;1-12(2)28(13(3)4)8-9-29-17-19(23)26-21(24)27-20(17)30(22(29)31)11-16-10-25-15(6)18(32-7)14(16)5;1-12-14(10-23-13(2)16(12)30-3)11-28-18-15(17(21)24-19(22)25-18)27(20(28)29)9-8-26-6-4-5-7-26;1-11(2)7-6-8-26-15-17(21)24-19(22)25-18(15)27(20(26)28)10-14-9-23-13(4)16(29-5)12(14)3/h11-13,32H,8-10H2,1-7H3,(H2,24,25,26);10,12-13H,8-9,11H2,1-7H3,(H2,24,26,27);4-7,10H,8-9,11H2,1-3H3,(H2,22,24,25);7,9H,6,8,10H2,1-5H3,(H2,22,24,25)/q+1;;;.
What are the key properties of 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one?
2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one has a molecular weight of 1785.81 g/mol, XLogP of 10.81, 28 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(1-hydroxy-5-methoxy-4,6-dimethylpyridin-1-ium-3-yl)methyl]purin-8-one;2-amino-6-chloro-7-[2-[di(propan-2-yl)amino]ethyl]-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(4-methylpent-3-enyl)purin-8-one;2-amino-6-chloro-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one is sourced from PubChem (CID 157133296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).