1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol

C19H18F2N4OS — CID 172582384

IUPAC1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol
SMILESCC/N=C/c1cc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3n2)cnc1N
InChIInChI=1S/C19H18F2N4OS/c1-2-23-7-13-5-12(8-24-16(13)22)14-4-3-11-6-15(27-17(11)25-14)18(26)9-19(20,21)10-18/h3-8,26H,2,9-10H2,1H3,(H2,22,24)/b23-7+
InChIKeyAKOTWDIAYNTGGR-HCGXMYGOSA-N
MW388.44 g/mol
LogP4.00
Rot. Bonds4

About 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol

1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol (PubChem CID 172582384) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol.

Molecular Properties

Compound Name1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol
PubChem CID172582384
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol
SMILESCC/N=C/c1cc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3n2)cnc1N
InChIInChI=1S/C19H18F2N4OS/c1-2-23-7-13-5-12(8-24-16(13)22)14-4-3-11-6-15(27-17(11)25-14)18(26)9-19(20,21)10-18/h3-8,26H,2,9-10H2,1H3,(H2,22,24)/b23-7+
InChIKeyAKOTWDIAYNTGGR-HCGXMYGOSA-N
XLogP4.00
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 ≤ 54.00
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 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol?
The IUPAC name of 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol (CID 172582384) is 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol.
What is the SMILES notation for 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol?
The canonical SMILES for 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol is CC/N=C/c1cc(-c2ccc3cc(C4(O)CC(F)(F)C4)sc3n2)cnc1N.
What is the InChIKey of 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol?
The InChIKey is AKOTWDIAYNTGGR-HCGXMYGOSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-2-23-7-13-5-12(8-24-16(13)22)14-4-3-11-6-15(27-17(11)25-14)18(26)9-19(20,21)10-18/h3-8,26H,2,9-10H2,1H3,(H2,22,24)/b23-7+.
What are the key properties of 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol?
1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol has a molecular weight of 388.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol is sourced from PubChem (CID 172582384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).