7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one

C56H64Cl6N18O6 — CID 163777070

IUPAC7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one
SMILES[2H]C1(C)CN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCO1.[2H]C1([2H])CN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC([2H])(C)O1.[2H]C1([2H])OCCN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1([2H])[2H]
InChIInChI=1S/2C19H22Cl2N6O2.C18H20Cl2N6O2/c2*1-12-10-26(6-7-29-12)4-5-27-11-23-17-16(27)18(28)25-19(24-17)22-9-13-2-3-14(20)15(21)8-13;19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h2*2-3,8,11-12H,4-7,9-10H2,1H3,(H2,22,24,25,28);1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/i7D2,12D;12D;5D2,7D2
InChIKeyMLJUWMOUMUDMQB-IGDUOVJRSA-N
MW1306.01 g/mol
LogP7.89
Rot. Bonds18

About 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one

7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one (PubChem CID 163777070) has the molecular formula C56H64Cl6N18O6 and a molecular weight of 1306.01 g/mol. Its IUPAC name is 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one
PubChem CID163777070
Molecular FormulaC56H64Cl6N18O6
Molecular Weight1306.01 g/mol
Exact Mass1302.39
IUPAC Name7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one
SMILES[2H]C1(C)CN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCO1.[2H]C1([2H])CN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC([2H])(C)O1.[2H]C1([2H])OCCN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1([2H])[2H]
InChIInChI=1S/2C19H22Cl2N6O2.C18H20Cl2N6O2/c2*1-12-10-26(6-7-29-12)4-5-27-11-23-17-16(27)18(28)25-19(24-17)22-9-13-2-3-14(20)15(21)8-13;19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h2*2-3,8,11-12H,4-7,9-10H2,1H3,(H2,22,24,25,28);1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/i7D2,12D;12D;5D2,7D2
InChIKeyMLJUWMOUMUDMQB-IGDUOVJRSA-N
XLogP7.89
TPSA264.21 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.01
LogP ≤ 57.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one?
The IUPAC name of 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one (CID 163777070) is 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one.
What is the SMILES notation for 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one?
The canonical SMILES for 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one is [2H]C1(C)CN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCO1.[2H]C1([2H])CN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC([2H])(C)O1.[2H]C1([2H])OCCN(CCn2cnc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)C1([2H])[2H].
What is the InChIKey of 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one?
The InChIKey is MLJUWMOUMUDMQB-IGDUOVJRSA-N. The full InChI is InChI=1S/2C19H22Cl2N6O2.C18H20Cl2N6O2/c2*1-12-10-26(6-7-29-12)4-5-27-11-23-17-16(27)18(28)25-19(24-17)22-9-13-2-3-14(20)15(21)8-13;19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h2*2-3,8,11-12H,4-7,9-10H2,1H3,(H2,22,24,25,28);1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/i7D2,12D;12D;5D2,7D2.
What are the key properties of 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one?
7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one has a molecular weight of 1306.01 g/mol, XLogP of 7.89, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-deuterio-2-methylmorpholin-4-yl)ethyl]-2-[(3,4-dichlorophenyl)methylamino]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,3,3-tetradeuteriomorpholin-4-yl)ethyl]-1H-purin-6-one;2-[(3,4-dichlorophenyl)methylamino]-7-[2-(2,2,6-trideuterio-6-methylmorpholin-4-yl)ethyl]-1H-purin-6-one is sourced from PubChem (CID 163777070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).