3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine

C42H53IN12O8S2 — CID 161297640

IUPAC3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
SMILESC#CCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.CN(C)CCNc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)c1.CN(C)CCNc1cccc(I)c1
InChIInChI=1S/C21H26N6O4S.C11H12N4O4S.C10H15IN2/c1-24(2)13-11-22-16-10-6-8-15(14-16)9-7-12-27-18-17(19(28)26(4)21(27)29)25(3)20(23-18)32(5,30)31;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)20(4,18)19;1-13(2)7-6-12-10-5-3-4-9(11)8-10/h6,8,10,14,22H,11-13H2,1-5H3;1H,6H2,2-4H3;3-5,8,12H,6-7H2,1-2H3
InChIKeyVHELZSHMYRHUHZ-UHFFFAOYSA-N
MW1045.00 g/mol
LogP0.60
Rot. Bonds12

About 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine

3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 161297640) has the molecular formula C42H53IN12O8S2 and a molecular weight of 1045.00 g/mol. Its IUPAC name is 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
PubChem CID161297640
Molecular FormulaC42H53IN12O8S2
Molecular Weight1045.00 g/mol
Exact Mass1044.26
IUPAC Name3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
SMILESC#CCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.CN(C)CCNc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)c1.CN(C)CCNc1cccc(I)c1
InChIInChI=1S/C21H26N6O4S.C11H12N4O4S.C10H15IN2/c1-24(2)13-11-22-16-10-6-8-15(14-16)9-7-12-27-18-17(19(28)26(4)21(27)29)25(3)20(23-18)32(5,30)31;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)20(4,18)19;1-13(2)7-6-12-10-5-3-4-9(11)8-10/h6,8,10,14,22H,11-13H2,1-5H3;1H,6H2,2-4H3;3-5,8,12H,6-7H2,1-2H3
InChIKeyVHELZSHMYRHUHZ-UHFFFAOYSA-N
XLogP0.60
TPSA222.46 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.00
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283133
3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-2,6-dioxopurine-8-sulfonamide
CID 146283110
N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168782532
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174
N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide
CID 146370296
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine (CID 161297640) is 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine is C#CCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.CN(C)CCNc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)c1.CN(C)CCNc1cccc(I)c1.
What is the InChIKey of 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VHELZSHMYRHUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S.C11H12N4O4S.C10H15IN2/c1-24(2)13-11-22-16-10-6-8-15(14-16)9-7-12-27-18-17(19(28)26(4)21(27)29)25(3)20(23-18)32(5,30)31;1-5-6-15-8-7(9(16)14(3)11(15)17)13(2)10(12-8)20(4,18)19;1-13(2)7-6-12-10-5-3-4-9(11)8-10/h6,8,10,14,22H,11-13H2,1-5H3;1H,6H2,2-4H3;3-5,8,12H,6-7H2,1-2H3.
What are the key properties of 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine?
3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 1045.00 g/mol, XLogP of 0.60, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 161297640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).