2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol

C19H19F3N4O2S — CID 172582296

IUPAC2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)(CCOC)C(F)(F)F)sc3n2)cnc1N
InChIInChI=1S/C19H19F3N4O2S/c1-24-9-13-7-12(10-25-16(13)23)14-4-3-11-8-15(29-17(11)26-14)18(27,5-6-28-2)19(20,21)22/h3-4,7-10,27H,5-6H2,1-2H3,(H2,23,25)/b24-9+
InChIKeyNKVBHRHGCLKXGA-PGGKNCGUSA-N
MW424.45 g/mol
LogP3.78
Rot. Bonds6

About 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol

2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol (PubChem CID 172582296) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol.

Molecular Properties

Compound Name2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol
PubChem CID172582296
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)(CCOC)C(F)(F)F)sc3n2)cnc1N
InChIInChI=1S/C19H19F3N4O2S/c1-24-9-13-7-12(10-25-16(13)23)14-4-3-11-8-15(29-17(11)26-14)18(27,5-6-28-2)19(20,21)22/h3-4,7-10,27H,5-6H2,1-2H3,(H2,23,25)/b24-9+
InChIKeyNKVBHRHGCLKXGA-PGGKNCGUSA-N
XLogP3.78
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol with MolForge

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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
2-[6-[5-[(6-Amino-3-pyridinyl)sulfonyl]thiophen-2-yl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 122178260
[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
(3,3-Difluorocyclobutyl)-[6-(2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542058
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
(2S)-1,1,1-trifluoro-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]butan-2-ol
CID 172542074

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol?
The IUPAC name of 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol (CID 172582296) is 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol.
What is the SMILES notation for 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol?
The canonical SMILES for 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol is C/N=C/c1cc(-c2ccc3cc(C(O)(CCOC)C(F)(F)F)sc3n2)cnc1N.
What is the InChIKey of 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol?
The InChIKey is NKVBHRHGCLKXGA-PGGKNCGUSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-24-9-13-7-12(10-25-16(13)23)14-4-3-11-8-15(29-17(11)26-14)18(27,5-6-28-2)19(20,21)22/h3-4,7-10,27H,5-6H2,1-2H3,(H2,23,25)/b24-9+.
What are the key properties of 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol?
2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol has a molecular weight of 424.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-1,1,1-trifluoro-4-methoxybutan-2-ol is sourced from PubChem (CID 172582296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).