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

C18H20N6S3 — CID 142485844

IUPAC6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
SMILESCCCCSc1sc2nc(-c3nccs3)nc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C18H20N6S3/c1-4-5-7-26-18-13(19)12-14(11-9-21-10(2)24(11)3)22-15(23-16(12)27-18)17-20-6-8-25-17/h6,8-9H,4-5,7,19H2,1-3H3
InChIKeyKPBLQCKDGJIABB-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.00
Rot. Bonds6

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

6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine (PubChem CID 142485844) has the molecular formula C18H20N6S3 and a molecular weight of 416.60 g/mol. Its IUPAC name is 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
PubChem CID142485844
Molecular FormulaC18H20N6S3
Molecular Weight416.60 g/mol
Exact Mass416.09
IUPAC Name6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
SMILESCCCCSc1sc2nc(-c3nccs3)nc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C18H20N6S3/c1-4-5-7-26-18-13(19)12-14(11-9-21-10(2)24(11)3)22-15(23-16(12)27-18)17-20-6-8-25-17/h6,8-9H,4-5,7,19H2,1-3H3
InChIKeyKPBLQCKDGJIABB-UHFFFAOYSA-N
XLogP5.00
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutylsulfanyl)-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 142367156
2-butylsulfanyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 134194611
2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 170737991
6-butylsulfanyl-4-(3-methylimidazol-4-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
CID 142485827
4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid;ethane
CID 142485751
ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
CID 144839659
2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
CID 145170887
4-(2,3-dimethylimidazol-4-yl)-2-pentylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129266591
4-[2-[[2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-4-fluoro-1,3-thiazol-5-yl]methyl]-3-methylimidazol-4-yl]-6-(2-methoxyethylsulfinyl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 166737307
3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
CID 142485815
2-(2-methoxyethylsulfanyl)-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 142485759
6-(2-methoxyethylsulfinyl)-4-(3-methylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 167341459

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine (CID 142485844) is 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine is CCCCSc1sc2nc(-c3nccs3)nc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
The InChIKey is KPBLQCKDGJIABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S3/c1-4-5-7-26-18-13(19)12-14(11-9-21-10(2)24(11)3)22-15(23-16(12)27-18)17-20-6-8-25-17/h6,8-9H,4-5,7,19H2,1-3H3.
What are the key properties of 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine has a molecular weight of 416.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-4-(2,3-dimethylimidazol-4-yl)-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 142485844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).