5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol

C22H26F2N4OS — CID 172582367

IUPAC5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol
SMILESCC(C)/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3n2)cnc1N.CO
InChIInChI=1S/C21H22F2N4S.CH4O/c1-12(2)25-11-16-6-15(10-26-19(16)24)18-4-3-14-7-17(28-20(14)27-18)5-13-8-21(22,23)9-13;1-2/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H2,24,26);2H,1H3/b25-11+;
InChIKeyWPFOPNZVUWRRJY-ZRASAZTRSA-N
MW432.54 g/mol
LogP4.96
Rot. Bonds5

About 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol

5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol (PubChem CID 172582367) has the molecular formula C22H26F2N4OS and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol.

Molecular Properties

Compound Name5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol
PubChem CID172582367
Molecular FormulaC22H26F2N4OS
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Name5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol
SMILESCC(C)/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3n2)cnc1N.CO
InChIInChI=1S/C21H22F2N4S.CH4O/c1-12(2)25-11-16-6-15(10-26-19(16)24)18-4-3-14-7-17(28-20(14)27-18)5-13-8-21(22,23)9-13;1-2/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H2,24,26);2H,1H3/b25-11+;
InChIKeyWPFOPNZVUWRRJY-ZRASAZTRSA-N
XLogP4.96
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol with MolForge

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Related Compounds

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
2-[1-(3-Propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799975
5-{5-[6-Methyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-thiophen-2-yl}-pyridin-2-ylamine
CID 24760510
6-[(3-Fluoro-2-pyridinyl)methyl]-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59278065
N-[1-[3-(trifluoromethyl)-2-pyridinyl]propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
CID 67602111
2-[2-(3-Propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 67627643
2-[2-(3-Propylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 67627645
5-[2-(4-Fluorophenyl)-5-pyridin-4-yl-1,3-thiazol-4-yl]-3-methylpyridin-2-amine
CID 89745878
4-methyl-6-(2-propan-2-yl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 118565753
[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methanol
CID 118565755
6-(2-cyclononyl-1,3-thiazol-5-yl)-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 124015762
6-(2-cyclododecyl-1,3-thiazol-5-yl)-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 126703044

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol?
The IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol (CID 172582367) is 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol.
What is the SMILES notation for 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol?
The canonical SMILES for 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol is CC(C)/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3n2)cnc1N.CO.
What is the InChIKey of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol?
The InChIKey is WPFOPNZVUWRRJY-ZRASAZTRSA-N. The full InChI is InChI=1S/C21H22F2N4S.CH4O/c1-12(2)25-11-16-6-15(10-26-19(16)24)18-4-3-14-7-17(28-20(14)27-18)5-13-8-21(22,23)9-13;1-2/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H2,24,26);2H,1H3/b25-11+;.
What are the key properties of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol?
5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol has a molecular weight of 432.54 g/mol, XLogP of 4.96, 5 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]thieno[2,3-b]pyridin-6-yl]-3-(propan-2-yliminomethyl)pyridin-2-amine;methanol is sourced from PubChem (CID 172582367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).