5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid

C12H13N3O2S — CID 81439609

IUPAC5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
SMILESCc1cscc1CNc1ncc(C(=O)O)cc1N
InChIInChI=1S/C12H13N3O2S/c1-7-5-18-6-9(7)4-15-11-10(13)2-8(3-14-11)12(16)17/h2-3,5-6H,4,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyVGTOZPBSROTHCK-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.34
Rot. Bonds4

About 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid

5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid (PubChem CID 81439609) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
PubChem CID81439609
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
SMILESCc1cscc1CNc1ncc(C(=O)O)cc1N
InChIInChI=1S/C12H13N3O2S/c1-7-5-18-6-9(7)4-15-11-10(13)2-8(3-14-11)12(16)17/h2-3,5-6H,4,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyVGTOZPBSROTHCK-UHFFFAOYSA-N
XLogP2.34
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-6-[(3-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81439435
5-amino-6-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-3-carboxylic acid
CID 112671919
6-methyl-4-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81244511
5-amino-6-(prop-2-enylamino)pyridine-3-carboxylic acid
CID 82469001
5-amino-6-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
CID 81439673
5-amino-6-[2-(carbamoylamino)ethylamino]pyridine-3-carboxylic acid
CID 83115123
5-amino-6-[2-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 114129018
5-amino-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carboxylic acid
CID 114186890
5-amino-6-(1,4-dioxan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81440048
5-amino-6-[(3-methoxy-2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 81439410
5-amino-6-[3-(diethylamino)propylamino]pyridine-3-carboxylic acid
CID 81439291
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid (CID 81439609) is 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid is Cc1cscc1CNc1ncc(C(=O)O)cc1N.
What is the InChIKey of 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is VGTOZPBSROTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-5-18-6-9(7)4-15-11-10(13)2-8(3-14-11)12(16)17/h2-3,5-6H,4,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid?
5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81439609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).