6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane

C22H24IN5OS — CID 170328543

IUPAC6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane
SMILESCc1cc(-n2cnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)c2)nc(S(C)=O)n1
InChIInChI=1S/C22H24IN5OS/c1-15-11-20(26-21(25-15)30(2)29)28-13-18(24-14-28)17-4-3-16(23)12-19(17)27-9-7-22(5-6-22)8-10-27/h3-4,11-14H,5-10H2,1-2H3
InChIKeyXVCODZLSEMVECX-UHFFFAOYSA-N
MW533.44 g/mol
LogP4.36
Rot. Bonds4

About 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane

6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane (PubChem CID 170328543) has the molecular formula C22H24IN5OS and a molecular weight of 533.44 g/mol. Its IUPAC name is 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane.

Molecular Properties

Compound Name6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane
PubChem CID170328543
Molecular FormulaC22H24IN5OS
Molecular Weight533.44 g/mol
Exact Mass533.07
IUPAC Name6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane
SMILESCc1cc(-n2cnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)c2)nc(S(C)=O)n1
InChIInChI=1S/C22H24IN5OS/c1-15-11-20(26-21(25-15)30(2)29)28-13-18(24-14-28)17-4-3-16(23)12-19(17)27-9-7-22(5-6-22)8-10-27/h3-4,11-14H,5-10H2,1-2H3
InChIKeyXVCODZLSEMVECX-UHFFFAOYSA-N
XLogP4.36
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane?
The IUPAC name of 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane (CID 170328543) is 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane.
What is the SMILES notation for 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane?
The canonical SMILES for 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane is Cc1cc(-n2cnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)c2)nc(S(C)=O)n1.
What is the InChIKey of 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane?
The InChIKey is XVCODZLSEMVECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5OS/c1-15-11-20(26-21(25-15)30(2)29)28-13-18(24-14-28)17-4-3-16(23)12-19(17)27-9-7-22(5-6-22)8-10-27/h3-4,11-14H,5-10H2,1-2H3.
What are the key properties of 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane?
6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane has a molecular weight of 533.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-iodo-2-[1-(6-methyl-2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]phenyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 170328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).