4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide

C27H26Cl2N6O4 — CID 141462247

IUPAC4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3n2)c1Cl
InChIInChI=1S/C27H26Cl2N6O4/c1-15(36)34-10-12-35(13-11-34)17-6-4-16(5-7-17)27(37)31-26-18-8-9-19(30-25(18)32-33-26)22-23(28)20(38-2)14-21(39-3)24(22)29/h4-9,14H,10-13H2,1-3H3,(H2,30,31,32,33,37)
InChIKeyKZDSUXJOUIPKGV-UHFFFAOYSA-N
MW569.45 g/mol
LogP4.87
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide

4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide (PubChem CID 141462247) has the molecular formula C27H26Cl2N6O4 and a molecular weight of 569.45 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
PubChem CID141462247
Molecular FormulaC27H26Cl2N6O4
Molecular Weight569.45 g/mol
Exact Mass568.14
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3n2)c1Cl
InChIInChI=1S/C27H26Cl2N6O4/c1-15(36)34-10-12-35(13-11-34)17-6-4-16(5-7-17)27(37)31-26-18-8-9-19(30-25(18)32-33-26)22-23(28)20(38-2)14-21(39-3)24(22)29/h4-9,14H,10-13H2,1-3H3,(H2,30,31,32,33,37)
InChIKeyKZDSUXJOUIPKGV-UHFFFAOYSA-N
XLogP4.87
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Segigratinib
CID 118893637
US10562900, Example 63
CID 118893305
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 118893306
US10562900, Example 65
CID 118893337
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzamide
CID 141462235
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 141462239
4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
CID 141462250
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide
CID 141462277
US10562900, Example 70
CID 118893320
US10562900, Example 85
CID 118893324
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 118893647
US10562900, Example 83
CID 129308354

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide (CID 141462247) is 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)=O)CC5)cc4)n[nH]c3n2)c1Cl.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?
The InChIKey is KZDSUXJOUIPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O4/c1-15(36)34-10-12-35(13-11-34)17-6-4-16(5-7-17)27(37)31-26-18-8-9-19(30-25(18)32-33-26)22-23(28)20(38-2)14-21(39-3)24(22)29/h4-9,14H,10-13H2,1-3H3,(H2,30,31,32,33,37).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide?
4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide has a molecular weight of 569.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 141462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).