2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid

C22H26N4O2S — CID 68657377

IUPAC2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid
SMILESCC1(C)CC(Nc2nccc(-c3cc4cccc(C(=O)O)c4s3)n2)CC(C)(C)N1
InChIInChI=1S/C22H26N4O2S/c1-21(2)11-14(12-22(3,4)26-21)24-20-23-9-8-16(25-20)17-10-13-6-5-7-15(19(27)28)18(13)29-17/h5-10,14,26H,11-12H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyHPYWEGIODZCFAW-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.78
Rot. Bonds4

About 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid

2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid (PubChem CID 68657377) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid
PubChem CID68657377
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid
SMILESCC1(C)CC(Nc2nccc(-c3cc4cccc(C(=O)O)c4s3)n2)CC(C)(C)N1
InChIInChI=1S/C22H26N4O2S/c1-21(2)11-14(12-22(3,4)26-21)24-20-23-9-8-16(25-20)17-10-13-6-5-7-15(19(27)28)18(13)29-17/h5-10,14,26H,11-12H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyHPYWEGIODZCFAW-UHFFFAOYSA-N
XLogP4.78
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid with MolForge

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Related Compounds

3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)benzoic acid
CID 44406486
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
6-(1-Benzothiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600937
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
5-Methyl-2-(2-phenylethyl)-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137649157
5-Methyl-2-(2-phenylethyl)-4-(2-pyridin-3-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137656867
3-[2-[4-(4-Ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
CID 164620390
[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
Methyl 3-((2-(2-aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoate
CID 24878618

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid (CID 68657377) is 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid is CC1(C)CC(Nc2nccc(-c3cc4cccc(C(=O)O)c4s3)n2)CC(C)(C)N1.
What is the InChIKey of 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid?
The InChIKey is HPYWEGIODZCFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-21(2)11-14(12-22(3,4)26-21)24-20-23-9-8-16(25-20)17-10-13-6-5-7-15(19(27)28)18(13)29-17/h5-10,14,26H,11-12H2,1-4H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid?
2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 68657377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).