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

C20H20F2N4OS — CID 172582437

IUPAC[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
SMILESCC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3n2)cnc1N
InChIInChI=1S/C20H20F2N4OS/c1-2-24-9-13-5-12(10-25-18(13)23)15-4-3-11-6-16(28-19(11)26-15)17(27)14-7-20(21,22)8-14/h3-6,9-10,14,17,27H,2,7-8H2,1H3,(H2,23,25)/b24-9+
InChIKeyURMGLNVSQGITBX-PGGKNCGUSA-N
MW402.47 g/mol
LogP4.46
Rot. Bonds5

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

[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol (PubChem CID 172582437) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol.

Molecular Properties

Compound Name[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
PubChem CID172582437
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
SMILESCC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3n2)cnc1N
InChIInChI=1S/C20H20F2N4OS/c1-2-24-9-13-5-12(10-25-18(13)23)15-4-3-11-6-16(28-19(11)26-15)17(27)14-7-20(21,22)8-14/h3-6,9-10,14,17,27H,2,7-8H2,1H3,(H2,23,25)/b24-9+
InChIKeyURMGLNVSQGITBX-PGGKNCGUSA-N
XLogP4.46
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.46
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

1-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542130
[4-Amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-fluoro-3-pyridinyl)methanol
CID 59278013
2-[2-[2-[(S)-amino-(6-aminopyridin-2-yl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89906514
2-[2-[2-[(R)-amino-(6-aminopyridin-2-yl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89906612
2-[4-[[(11,13-Dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]-3-fluorophenyl]propan-2-ol
CID 141760874
2-[2-[2-[Amino-(6-amino-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 145669639
2-[3-Fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 166719629
(R)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
CID 172542037
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanol
CID 172542045
(2,2-Difluorocyclopropyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542049
(3,3-Difluorocyclobutyl)-[6-(2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542058
(3,3-Difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542061

Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
The IUPAC name of [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol (CID 172582437) is [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol.
What is the SMILES notation for [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
The canonical SMILES for [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol is CC/N=C/c1cc(-c2ccc3cc(C(O)C4CC(F)(F)C4)sc3n2)cnc1N.
What is the InChIKey of [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
The InChIKey is URMGLNVSQGITBX-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-2-24-9-13-5-12(10-25-18(13)23)15-4-3-11-6-16(28-19(11)26-15)17(27)14-7-20(21,22)8-14/h3-6,9-10,14,17,27H,2,7-8H2,1H3,(H2,23,25)/b24-9+.
What are the key properties of [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol?
[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol has a molecular weight of 402.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol is sourced from PubChem (CID 172582437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).