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

C28H28Cl2N6O3 — CID 141462277

IUPACN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide
SMILESC=CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)ccc34)cc2)CC1
InChIInChI=1S/C28H28Cl2N6O3/c1-4-11-35-12-14-36(15-13-35)18-7-5-17(6-8-18)28(37)32-27-19-9-10-20(31-26(19)33-34-27)23-24(29)21(38-2)16-22(39-3)25(23)30/h4-10,16H,1,11-15H2,2-3H3,(H2,31,32,33,34,37)
InChIKeyCYOLKPKOHSHVTL-UHFFFAOYSA-N
MW567.48 g/mol
LogP5.51
Rot. Bonds8

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide (PubChem CID 141462277) has the molecular formula C28H28Cl2N6O3 and a molecular weight of 567.48 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide
PubChem CID141462277
Molecular FormulaC28H28Cl2N6O3
Molecular Weight567.48 g/mol
Exact Mass566.16
IUPAC NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide
SMILESC=CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)ccc34)cc2)CC1
InChIInChI=1S/C28H28Cl2N6O3/c1-4-11-35-12-14-36(15-13-35)18-7-5-17(6-8-18)28(37)32-27-19-9-10-20(31-26(19)33-34-27)23-24(29)21(38-2)16-22(39-3)25(23)30/h4-10,16H,1,11-15H2,2-3H3,(H2,31,32,33,34,37)
InChIKeyCYOLKPKOHSHVTL-UHFFFAOYSA-N
XLogP5.51
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide with MolForge

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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-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
CID 141462247
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-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127045946
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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide?
The IUPAC name of 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) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide is C=CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)ccc34)cc2)CC1.
What is the InChIKey of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide?
The InChIKey is CYOLKPKOHSHVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O3/c1-4-11-35-12-14-36(15-13-35)18-7-5-17(6-8-18)28(37)32-27-19-9-10-20(31-26(19)33-34-27)23-24(29)21(38-2)16-22(39-3)25(23)30/h4-10,16H,1,11-15H2,2-3H3,(H2,31,32,33,34,37).
What are the key properties of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide?
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide has a molecular weight of 567.48 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide is sourced from PubChem (CID 141462277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).