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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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

C81H97Cl4IN27O8+ — CID 159041786

IUPAC2-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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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)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.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1I
InChIInChI=1S/C22H32ClN7O2.C20H22ClN7O2.C20H25ClN6O2.C19H18ClIN7O2/c1-12(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;1-10-7-28(30)13(11(2)14(10)21)9-27-17-15(16(20)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12/h10,12-13H,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);3-7,30H,8-9H2,1-2H3,(H2,22,24,25)/q;;;+1
InChIKeyOTFJNICISKYTCB-UHFFFAOYSA-N
MW1845.56 g/mol
LogP10.74
Rot. Bonds24

About 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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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 159041786) has the molecular formula C81H97Cl4IN27O8+ and a molecular weight of 1845.56 g/mol. Its IUPAC name is 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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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 CID159041786
Molecular FormulaC81H97Cl4IN27O8+
Molecular Weight1845.56 g/mol
Exact Mass1842.58
IUPAC Name2-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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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)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.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1I
InChIInChI=1S/C22H32ClN7O2.C20H22ClN7O2.C20H25ClN6O2.C19H18ClIN7O2/c1-12(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;1-10-7-28(30)13(11(2)14(10)21)9-27-17-15(16(20)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12/h10,12-13H,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);3-7,30H,8-9H2,1-2H3,(H2,22,24,25)/q;;;+1
InChIKeyOTFJNICISKYTCB-UHFFFAOYSA-N
XLogP10.74
TPSA426.45 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.56
LogP ≤ 510.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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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Frequently Asked Questions

What is the IUPAC name of 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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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 159041786) is 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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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)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.Cc1c[n+](O)c(Cn2c(=O)n(Cc3ccccn3)c3c(Cl)nc(N)nc32)c(C)c1I.
What is the InChIKey of 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-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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 OTFJNICISKYTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O2.C20H22ClN7O2.C20H25ClN6O2.C19H18ClIN7O2/c1-12(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;1-10-7-28(30)13(11(2)14(10)21)9-27-17-15(16(20)24-18(22)25-17)26(19(27)29)8-12-5-3-4-6-23-12/h10,12-13H,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);3-7,30H,8-9H2,1-2H3,(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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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 1845.56 g/mol, XLogP of 10.74, 24 rotatable bonds, 5 hydrogen bond donors, and 34 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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-8-one;2-amino-6-chloro-9-[(1-hydroxy-4-iodo-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(pyridin-2-ylmethyl)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 159041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).