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

C20H22F2N4OS — CID 172582512

IUPAC5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3n2)cnc1N.CO
InChIInChI=1S/C19H18F2N4S.CH4O/c1-23-9-14-5-13(10-24-17(14)22)16-3-2-12-6-15(26-18(12)25-16)4-11-7-19(20,21)8-11;1-2/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,22,24);2H,1H3/b23-9+;
InChIKeyWUVSFAPJCSXSCA-QCAXIDIISA-N
MW404.49 g/mol
LogP4.19
Rot. Bonds4

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

5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (PubChem CID 172582512) has the molecular formula C20H22F2N4OS and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.

Molecular Properties

Compound Name5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
PubChem CID172582512
Molecular FormulaC20H22F2N4OS
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CC(F)(F)C4)sc3n2)cnc1N.CO
InChIInChI=1S/C19H18F2N4S.CH4O/c1-23-9-14-5-13(10-24-17(14)22)16-3-2-12-6-15(26-18(12)25-16)4-11-7-19(20,21)8-11;1-2/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,22,24);2H,1H3/b23-9+;
InChIKeyWUVSFAPJCSXSCA-QCAXIDIISA-N
XLogP4.19
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The IUPAC name of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (CID 172582512) is 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.
What is the SMILES notation for 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The canonical SMILES for 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is 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-(methyliminomethyl)pyridin-2-amine;methanol?
The InChIKey is WUVSFAPJCSXSCA-QCAXIDIISA-N. The full InChI is InChI=1S/C19H18F2N4S.CH4O/c1-23-9-14-5-13(10-24-17(14)22)16-3-2-12-6-15(26-18(12)25-16)4-11-7-19(20,21)8-11;1-2/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,22,24);2H,1H3/b23-9+;.
What are the key properties of 5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
5-[2-[(3,3-difluorocyclobutyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol has a molecular weight of 404.49 g/mol, XLogP of 4.19, 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]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is sourced from PubChem (CID 172582512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).