2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C36H34N8O2S — CID 90993800

IUPAC2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(C(N)=O)c6cccs6)c5)nn5cc(C)ccc45)n3)cc2)CC1
InChIInChI=1S/C36H34N8O2S/c1-23-8-13-30-33(34(41-44(30)22-23)26-6-3-5-25(21-26)32(35(37)46)31-7-4-20-47-31)29-14-15-38-36(40-29)39-27-9-11-28(12-10-27)43-18-16-42(17-19-43)24(2)45/h3-15,20-22,32H,16-19H2,1-2H3,(H2,37,46)(H,38,39,40)
InChIKeyPDIMSECDWZZLJM-UHFFFAOYSA-N
MW642.79 g/mol
LogP5.86
Rot. Bonds8

About 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 90993800) has the molecular formula C36H34N8O2S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID90993800
Molecular FormulaC36H34N8O2S
Molecular Weight642.79 g/mol
Exact Mass642.25
IUPAC Name2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(C(N)=O)c6cccs6)c5)nn5cc(C)ccc45)n3)cc2)CC1
InChIInChI=1S/C36H34N8O2S/c1-23-8-13-30-33(34(41-44(30)22-23)26-6-3-5-25(21-26)32(35(37)46)31-7-4-20-47-31)29-14-15-38-36(40-29)39-27-9-11-28(12-10-27)43-18-16-42(17-19-43)24(2)45/h3-15,20-22,32H,16-19H2,1-2H3,(H2,37,46)(H,38,39,40)
InChIKeyPDIMSECDWZZLJM-UHFFFAOYSA-N
XLogP5.86
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6-fluoro-3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
CID 69154044
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
CID 67005795
1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68937841
N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 59513697
2-[5-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-methoxyphenyl]-2-thiophen-2-ylacetamide
CID 69191649
1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11597077
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037350
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 90993800) is 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(C(N)=O)c6cccs6)c5)nn5cc(C)ccc45)n3)cc2)CC1.
What is the InChIKey of 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is PDIMSECDWZZLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2S/c1-23-8-13-30-33(34(41-44(30)22-23)26-6-3-5-25(21-26)32(35(37)46)31-7-4-20-47-31)29-14-15-38-36(40-29)39-27-9-11-28(12-10-27)43-18-16-42(17-19-43)24(2)45/h3-15,20-22,32H,16-19H2,1-2H3,(H2,37,46)(H,38,39,40).
What are the key properties of 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 642.79 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]-6-methylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 90993800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).