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

C21H24F2N4O2S — CID 172582259

IUPAC[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)(O)C4CC(F)(F)C4)sc3n2)cnc1N.CC
InChIInChI=1S/C19H18F2N4O2S.C2H6/c1-23-8-12-4-11(9-24-16(12)22)14-3-2-10-5-15(28-17(10)25-14)19(26,27)13-6-18(20,21)7-13;1-2/h2-5,8-9,13,26-27H,6-7H2,1H3,(H2,22,24);1-2H3/b23-8+;
InChIKeyIMMFGASEEMAOGL-XGSKYZIVSA-N
MW434.51 g/mol
LogP4.20
Rot. Bonds4

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

[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane (PubChem CID 172582259) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane.

Molecular Properties

Compound Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane
PubChem CID172582259
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)(O)C4CC(F)(F)C4)sc3n2)cnc1N.CC
InChIInChI=1S/C19H18F2N4O2S.C2H6/c1-23-8-12-4-11(9-24-16(12)22)14-3-2-10-5-15(28-17(10)25-14)19(26,27)13-6-18(20,21)7-13;1-2/h2-5,8-9,13,26-27H,6-7H2,1H3,(H2,22,24);1-2H3/b23-8+;
InChIKeyIMMFGASEEMAOGL-XGSKYZIVSA-N
XLogP4.20
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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]phenyl]propan-2-ol
CID 141760866
1-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542130
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
3,3-difluoro-1-[6-(2H-triazolo[4,5-b]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
CID 172542056
(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
3-Methoxy-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542071

Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane?
The IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane (CID 172582259) is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane.
What is the SMILES notation for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane?
The canonical SMILES for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane is C/N=C/c1cc(-c2ccc3cc(C(O)(O)C4CC(F)(F)C4)sc3n2)cnc1N.CC.
What is the InChIKey of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane?
The InChIKey is IMMFGASEEMAOGL-XGSKYZIVSA-N. The full InChI is InChI=1S/C19H18F2N4O2S.C2H6/c1-23-8-12-4-11(9-24-16(12)22)14-3-2-10-5-15(28-17(10)25-14)19(26,27)13-6-18(20,21)7-13;1-2/h2-5,8-9,13,26-27H,6-7H2,1H3,(H2,22,24);1-2H3/b23-8+;.
What are the key properties of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane?
[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane has a molecular weight of 434.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanediol;ethane is sourced from PubChem (CID 172582259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).