6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine

C18H20N6O2S2 — CID 139475819

IUPAC6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1oc2nc(-c3nccs3)nc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C18H20N6O2S2/c1-4-5-8-28(25)18-13(19)12-14(11-9-21-10(2)24(11)3)22-15(23-16(12)26-18)17-20-6-7-27-17/h6-7,9H,4-5,8,19H2,1-3H3
InChIKeyFNBCAMNDDSFBEL-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.55
Rot. Bonds6

About 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine

6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine (PubChem CID 139475819) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine
PubChem CID139475819
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1oc2nc(-c3nccs3)nc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C18H20N6O2S2/c1-4-5-8-28(25)18-13(19)12-14(11-9-21-10(2)24(11)3)22-15(23-16(12)26-18)17-20-6-7-27-17/h6-7,9H,4-5,8,19H2,1-3H3
InChIKeyFNBCAMNDDSFBEL-UHFFFAOYSA-N
XLogP3.55
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine (CID 139475819) is 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine is CCCCS(=O)c1oc2nc(-c3nccs3)nc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
The InChIKey is FNBCAMNDDSFBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-4-5-8-28(25)18-13(19)12-14(11-9-21-10(2)24(11)3)22-15(23-16(12)26-18)17-20-6-7-27-17/h6-7,9H,4-5,8,19H2,1-3H3.
What are the key properties of 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine?
6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine has a molecular weight of 416.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)furo[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 139475819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).