3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide

C21H23FN6OS — CID 142840255

IUPAC3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESC/N=C/c1ccc(-c2cc(N3CCC(N)CC3)nc3sc(C(N)=O)c(N)c23)cc1F
InChIInChI=1S/C21H23FN6OS/c1-26-10-12-3-2-11(8-15(12)22)14-9-16(28-6-4-13(23)5-7-28)27-21-17(14)18(24)19(30-21)20(25)29/h2-3,8-10,13H,4-7,23-24H2,1H3,(H2,25,29)/b26-10+
InChIKeyWKJORNJTNDRKQL-NSKAYECMSA-N
MW426.52 g/mol
LogP2.76
Rot. Bonds4

About 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 142840255) has the molecular formula C21H23FN6OS and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID142840255
Molecular FormulaC21H23FN6OS
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESC/N=C/c1ccc(-c2cc(N3CCC(N)CC3)nc3sc(C(N)=O)c(N)c23)cc1F
InChIInChI=1S/C21H23FN6OS/c1-26-10-12-3-2-11(8-15(12)22)14-9-16(28-6-4-13(23)5-7-28)27-21-17(14)18(24)19(30-21)20(25)29/h2-3,8-10,13H,4-7,23-24H2,1H3,(H2,25,29)/b26-10+
InChIKeyWKJORNJTNDRKQL-NSKAYECMSA-N
XLogP2.76
TPSA123.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23400967
[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate
CID 69132118
3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 22269335
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278563
[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-methylsulfonylphenyl)thieno[2,3-b]pyridin-2-yl] carbamate
CID 69132561
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278581
3-amino-6-(4-aminopiperidin-1-yl)thieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 22269198
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(3-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278572
5-amino-2-(4-aminopiperidin-1-yl)-4-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24769315
3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfanylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 143596065
3-amino-6-(4-hydroxypiperidin-1-yl)-4-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
CID 10450537
tert-butyl N-[1-[3-amino-2-carbamoyl-4-(2-phenylethenyl)thieno[2,3-b]pyridin-6-yl]piperidin-4-yl]carbamate
CID 74048034

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 142840255) is 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide is C/N=C/c1ccc(-c2cc(N3CCC(N)CC3)nc3sc(C(N)=O)c(N)c23)cc1F.
What is the InChIKey of 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WKJORNJTNDRKQL-NSKAYECMSA-N. The full InChI is InChI=1S/C21H23FN6OS/c1-26-10-12-3-2-11(8-15(12)22)14-9-16(28-6-4-13(23)5-7-28)27-21-17(14)18(24)19(30-21)20(25)29/h2-3,8-10,13H,4-7,23-24H2,1H3,(H2,25,29)/b26-10+.
What are the key properties of 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-aminopiperidin-1-yl)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 142840255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).