3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride

C81H114ClN27O10 — CID 157248878

IUPAC3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCCCCC2CCc3ccccc32)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCCCN2CCCC2c2cccnc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.[H]/N=C(\N=C(N)N)N(C)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30N4O2.C22H30N6O2.C20H26N8O4.C16H27N9O2.ClH/c1-25-21-20(22(28)26(2)23(25)29)27(16-24-21)15-9-5-3-4-6-10-17-13-14-18-11-7-8-12-19(17)18;1-25-20-19(21(29)26(2)22(25)30)28(16-24-20)13-6-4-3-5-12-27-14-8-10-18(27)17-9-7-11-23-15-17;1-23-15-13(17(29)25(3)19(23)31)27(11-21-15)9-7-5-6-8-10-28-12-22-16-14(28)18(30)26(4)20(32)24(16)2;1-22(15(19)21-14(17)18)8-6-4-5-7-9-25-10-20-12-11(25)13(26)24(3)16(27)23(12)2;/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3;7,9,11,15-16,18H,3-6,8,10,12-14H2,1-2H3;11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3,(H5,17,18,19,21);1H
InChIKeyDBCJOCVVHVPRGF-UHFFFAOYSA-N
MW1661.43 g/mol
LogP4.73
Rot. Bonds30

About 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride

3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride (PubChem CID 157248878) has the molecular formula C81H114ClN27O10 and a molecular weight of 1661.43 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride
PubChem CID157248878
Molecular FormulaC81H114ClN27O10
Molecular Weight1661.43 g/mol
Exact Mass1659.89
IUPAC Name3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCCCCC2CCc3ccccc32)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCCCN2CCCC2c2cccnc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.[H]/N=C(\N=C(N)N)N(C)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H30N4O2.C22H30N6O2.C20H26N8O4.C16H27N9O2.ClH/c1-25-21-20(22(28)26(2)23(25)29)27(16-24-21)15-9-5-3-4-6-10-17-13-14-18-11-7-8-12-19(17)18;1-25-20-19(21(29)26(2)22(25)30)28(16-24-20)13-6-4-3-5-12-27-14-8-10-18(27)17-9-7-11-23-15-17;1-23-15-13(17(29)25(3)19(23)31)27(11-21-15)9-7-5-6-8-10-28-12-22-16-14(28)18(30)26(4)20(32)24(16)2;1-22(15(19)21-14(17)18)8-6-4-5-7-9-25-10-20-12-11(25)13(26)24(3)16(27)23(12)2;/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3;7,9,11,15-16,18H,3-6,8,10,12-14H2,1-2H3;11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3,(H5,17,18,19,21);1H
InChIKeyDBCJOCVVHVPRGF-UHFFFAOYSA-N
XLogP4.73
TPSA416.72 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.43
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride (CID 157248878) is 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCCCCCC2CCc3ccccc32)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCCCN2CCCC2c2cccnc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O.[H]/N=C(\N=C(N)N)N(C)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride?
The InChIKey is DBCJOCVVHVPRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.C22H30N6O2.C20H26N8O4.C16H27N9O2.ClH/c1-25-21-20(22(28)26(2)23(25)29)27(16-24-21)15-9-5-3-4-6-10-17-13-14-18-11-7-8-12-19(17)18;1-25-20-19(21(29)26(2)22(25)30)28(16-24-20)13-6-4-3-5-12-27-14-8-10-18(27)17-9-7-11-23-15-17;1-23-15-13(17(29)25(3)19(23)31)27(11-21-15)9-7-5-6-8-10-28-12-22-16-14(28)18(30)26(4)20(32)24(16)2;1-22(15(19)21-14(17)18)8-6-4-5-7-9-25-10-20-12-11(25)13(26)24(3)16(27)23(12)2;/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3;7,9,11,15-16,18H,3-6,8,10,12-14H2,1-2H3;11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3,(H5,17,18,19,21);1H.
What are the key properties of 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride?
3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride has a molecular weight of 1661.43 g/mol, XLogP of 4.73, 30 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1-methylguanidine;7-[7-(2,3-dihydro-1H-inden-1-yl)heptyl]-1,3-dimethylpurine-2,6-dione;7-[6-(1,3-dimethyl-2,6-dioxopurin-7-yl)hexyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 157248878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).