4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid

C20H16N4O2S — CID 174509384

IUPAC4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2csc3ncnc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C20H16N4O2S/c25-20(26)14-6-4-13(5-7-14)9-15-11-27-19-17(15)18(23-12-24-19)22-10-16-3-1-2-8-21-16/h1-8,11-12H,9-10H2,(H,25,26)(H,22,23,24)
InChIKeyCUOGZIKQDVEIKR-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.99
Rot. Bonds6

About 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid

4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid (PubChem CID 174509384) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid
PubChem CID174509384
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2csc3ncnc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C20H16N4O2S/c25-20(26)14-6-4-13(5-7-14)9-15-11-27-19-17(15)18(23-12-24-19)22-10-16-3-1-2-8-21-16/h1-8,11-12H,9-10H2,(H,25,26)(H,22,23,24)
InChIKeyCUOGZIKQDVEIKR-UHFFFAOYSA-N
XLogP3.99
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
2-[4-[[(11,13-Dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 132254576
5-(4-Methylphenyl)-2-(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
CID 4962025
3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 693084
3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 709210
4-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189380
3-[[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1189381
4-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid hydrochloride
CID 2921424
3-[(6-Methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21010424
4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127026465
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127027088

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid (CID 174509384) is 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2csc3ncnc(NCc4ccccn4)c23)cc1.
What is the InChIKey of 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid?
The InChIKey is CUOGZIKQDVEIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-20(26)14-6-4-13(5-7-14)9-15-11-27-19-17(15)18(23-12-24-19)22-10-16-3-1-2-8-21-16/h1-8,11-12H,9-10H2,(H,25,26)(H,22,23,24).
What are the key properties of 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid?
4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 174509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).