[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol

C19H18F2N4OS — CID 172582279

IUPAC[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
SMILESC/N=C/c1cc(-c2cnc3sc(C(O)C4CC(F)(F)C4)cc3c2)cnc1N
InChIInChI=1S/C19H18F2N4OS/c1-23-7-13-3-12(8-24-17(13)22)11-2-10-4-15(27-18(10)25-9-11)16(26)14-5-19(20,21)6-14/h2-4,7-9,14,16,26H,5-6H2,1H3,(H2,22,24)/b23-7+
InChIKeyJLNGOWFDSWFEMC-HCGXMYGOSA-N
MW388.44 g/mol
LogP4.07
Rot. Bonds4

About [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol

[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol (PubChem CID 172582279) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol.

Molecular Properties

Compound Name[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
PubChem CID172582279
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
SMILESC/N=C/c1cc(-c2cnc3sc(C(O)C4CC(F)(F)C4)cc3c2)cnc1N
InChIInChI=1S/C19H18F2N4OS/c1-23-7-13-3-12(8-24-17(13)22)11-2-10-4-15(27-18(10)25-9-11)16(26)14-5-19(20,21)6-14/h2-4,7-9,14,16,26H,5-6H2,1H3,(H2,22,24)/b23-7+
InChIKeyJLNGOWFDSWFEMC-HCGXMYGOSA-N
XLogP4.07
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.07
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

[4-Amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-fluoro-3-pyridinyl)methanol
CID 59278013
(R)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
CID 172542037
(S)-(3,3-difluorocyclobutyl)-(6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)methanol
CID 172542078
1-(2-Pyridin-3-ylthieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542203
(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542226
3,3-Difluoro-1-[6-[2-(methylamino)pyrimidin-5-yl]thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
CID 172542271
1-[6-(2-Aminopyrimidin-5-yl)thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol
CID 172542308
(R)-(3,3-difluorocyclobutyl)-(6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)methanol
CID 172542335
(3,3-Difluorocyclobutyl)-[6-(2-methylimidazo[1,2-a]pyridin-7-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542337
(3,3-Difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542339
(R)-(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol
CID 172542372
(3,3-Difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]methanol
CID 172542411

Frequently Asked Questions

What is the IUPAC name of [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
The IUPAC name of [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol (CID 172582279) is [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol.
What is the SMILES notation for [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
The canonical SMILES for [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol is C/N=C/c1cc(-c2cnc3sc(C(O)C4CC(F)(F)C4)cc3c2)cnc1N.
What is the InChIKey of [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
The InChIKey is JLNGOWFDSWFEMC-HCGXMYGOSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-23-7-13-3-12(8-24-17(13)22)11-2-10-4-15(27-18(10)25-9-11)16(26)14-5-19(20,21)6-14/h2-4,7-9,14,16,26H,5-6H2,1H3,(H2,22,24)/b23-7+.
What are the key properties of [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol has a molecular weight of 388.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol is sourced from PubChem (CID 172582279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).