5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid

C22H22N6O2S — CID 123912466

IUPAC5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid
SMILESCN1CCN(c2ccc(Nc3ncc(-c4cc(C(=O)O)cs4)n4ccnc34)cc2)CC1
InChIInChI=1S/C22H22N6O2S/c1-26-8-10-27(11-9-26)17-4-2-16(3-5-17)25-20-21-23-6-7-28(21)18(13-24-20)19-12-15(14-31-19)22(29)30/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,29,30)
InChIKeyMYMBFPIUNUOWID-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.65
Rot. Bonds5

About 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid

5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid (PubChem CID 123912466) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid
PubChem CID123912466
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid
SMILESCN1CCN(c2ccc(Nc3ncc(-c4cc(C(=O)O)cs4)n4ccnc34)cc2)CC1
InChIInChI=1S/C22H22N6O2S/c1-26-8-10-27(11-9-26)17-4-2-16(3-5-17)25-20-21-23-6-7-28(21)18(13-24-20)19-12-15(14-31-19)22(29)30/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,29,30)
InChIKeyMYMBFPIUNUOWID-UHFFFAOYSA-N
XLogP3.65
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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
(E)-3-[2-n-Butyl-1-{4-carboxyphenyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid
CID 14952944
4-[8-(4-Morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]thiophene-2-carboxamide
CID 57399216
3-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 2230831
2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
2-[(5-Methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 3508614
2-[({Imidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]benzoic acid
CID 3261728
2-[(5-Methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzoic acid
CID 5126380
Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
Methyl 2-phenyl-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359845
Methyl 2-(4-methylphenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 51359846

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid (CID 123912466) is 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid is CN1CCN(c2ccc(Nc3ncc(-c4cc(C(=O)O)cs4)n4ccnc34)cc2)CC1.
What is the InChIKey of 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid?
The InChIKey is MYMBFPIUNUOWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-26-8-10-27(11-9-26)17-4-2-16(3-5-17)25-20-21-23-6-7-28(21)18(13-24-20)19-12-15(14-31-19)22(29)30/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,29,30).
What are the key properties of 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid?
5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid has a molecular weight of 434.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 123912466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).