4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide

C21H22ClIN6O3S — CID 58840827

IUPAC4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
SMILESCNC(=O)C1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SCC2OC(C)(C)OC21
InChIInChI=1S/C21H22ClIN6O3S/c1-20(2)31-13-9-33-21(15(13)32-20,18(30)24-3)29-10-26-14-16(27-19(22)28-17(14)29)25-8-11-5-4-6-12(23)7-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyDOTSASMJLUEXSI-UHFFFAOYSA-N
MW600.87 g/mol
LogP3.36
Rot. Bonds5

About 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide

4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide (PubChem CID 58840827) has the molecular formula C21H22ClIN6O3S and a molecular weight of 600.87 g/mol. Its IUPAC name is 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
PubChem CID58840827
Molecular FormulaC21H22ClIN6O3S
Molecular Weight600.87 g/mol
Exact Mass600.02
IUPAC Name4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
SMILESCNC(=O)C1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SCC2OC(C)(C)OC21
InChIInChI=1S/C21H22ClIN6O3S/c1-20(2)31-13-9-33-21(15(13)32-20,18(30)24-3)29-10-26-14-16(27-19(22)28-17(14)29)25-8-11-5-4-6-12(23)7-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyDOTSASMJLUEXSI-UHFFFAOYSA-N
XLogP3.36
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?
The IUPAC name of 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide (CID 58840827) is 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide.
What is the SMILES notation for 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?
The canonical SMILES for 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide is CNC(=O)C1(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SCC2OC(C)(C)OC21.
What is the InChIKey of 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?
The InChIKey is DOTSASMJLUEXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN6O3S/c1-20(2)31-13-9-33-21(15(13)32-20,18(30)24-3)29-10-26-14-16(27-19(22)28-17(14)29)25-8-11-5-4-6-12(23)7-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,24,30)(H,25,27,28).
What are the key properties of 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide?
4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide has a molecular weight of 600.87 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide is sourced from PubChem (CID 58840827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).