5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol

C21H24F2N4OS — CID 172582273

IUPAC5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3c(C)c(CC4CC(F)(F)C4)sc3n2)cnc1N.CO
InChIInChI=1S/C20H20F2N4S.CH4O/c1-11-15-3-4-16(13-6-14(9-24-2)18(23)25-10-13)26-19(15)27-17(11)5-12-7-20(21,22)8-12;1-2/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H2,23,25);2H,1H3/b24-9+;
InChIKeyGAXWLEBASBZOMM-REHAKMGWSA-N
MW418.51 g/mol
LogP4.49
Rot. Bonds4

About 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol

5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (PubChem CID 172582273) has the molecular formula C21H24F2N4OS and a molecular weight of 418.51 g/mol. Its IUPAC name is 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.

Molecular Properties

Compound Name5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
PubChem CID172582273
Molecular FormulaC21H24F2N4OS
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC Name5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3c(C)c(CC4CC(F)(F)C4)sc3n2)cnc1N.CO
InChIInChI=1S/C20H20F2N4S.CH4O/c1-11-15-3-4-16(13-6-14(9-24-2)18(23)25-10-13)26-19(15)27-17(11)5-12-7-20(21,22)8-12;1-2/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H2,23,25);2H,1H3/b24-9+;
InChIKeyGAXWLEBASBZOMM-REHAKMGWSA-N
XLogP4.49
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-11,13-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 141760860
N,N,11,13-tetramethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 141760863
11,13-Dimethyl-6-pyrrolidin-1-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 141760870
N-cyclobutyl-11,13-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 141760873
3,5-Difluoro-4-[4-(4-fluoro-phenyl)-5-pyridin-4-yl-thiazol-2-yl]-pyridine-2,6-diamine
CID 44307283
11-(2-Methylpropyl)-8-thia-4,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 172438597
5-([1,3]Thiazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 178312446
N,5,6-trimethyl-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2407826
2-[[5-(4-Fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
CID 11200286
2-[[3-(4-Fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-b]pyridin-6-yl]-(2-hydroxyethyl)amino]ethanol
CID 11524953
2-[[3-(4-Fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-b]pyridin-6-yl]amino]ethanol
CID 11646879
2-[1-(3-Propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799975

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (CID 172582273) is 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.
What is the SMILES notation for 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The canonical SMILES for 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is C/N=C/c1cc(-c2ccc3c(C)c(CC4CC(F)(F)C4)sc3n2)cnc1N.CO.
What is the InChIKey of 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The InChIKey is GAXWLEBASBZOMM-REHAKMGWSA-N. The full InChI is InChI=1S/C20H20F2N4S.CH4O/c1-11-15-3-4-16(13-6-14(9-24-2)18(23)25-10-13)26-19(15)27-17(11)5-12-7-20(21,22)8-12;1-2/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H2,23,25);2H,1H3/b24-9+;.
What are the key properties of 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol has a molecular weight of 418.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,3-difluorocyclobutyl)methyl]-3-methylthieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is sourced from PubChem (CID 172582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).