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

C28H30Cl2N6O3 — CID 141462234

IUPACN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)C)CC5)cc4)n[nH]c3n2)c1Cl
InChIInChI=1S/C28H30Cl2N6O3/c1-16(2)35-11-13-36(14-12-35)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(38-3)15-22(39-4)25(23)30/h5-10,15-16H,11-14H2,1-4H3,(H2,31,32,33,34,37)
InChIKeyXVGWJVAIUNDQMH-UHFFFAOYSA-N
MW569.49 g/mol
LogP5.73
Rot. Bonds7

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 141462234) has the molecular formula C28H30Cl2N6O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
PubChem CID141462234
Molecular FormulaC28H30Cl2N6O3
Molecular Weight569.49 g/mol
Exact Mass568.18
IUPAC NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)C)CC5)cc4)n[nH]c3n2)c1Cl
InChIInChI=1S/C28H30Cl2N6O3/c1-16(2)35-11-13-36(14-12-35)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(38-3)15-22(39-4)25(23)30/h5-10,15-16H,11-14H2,1-4H3,(H2,31,32,33,34,37)
InChIKeyXVGWJVAIUNDQMH-UHFFFAOYSA-N
XLogP5.73
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)benzamide (CID 141462234) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)C)CC5)cc4)n[nH]c3n2)c1Cl.
What is the InChIKey of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
The InChIKey is XVGWJVAIUNDQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O3/c1-16(2)35-11-13-36(14-12-35)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(38-3)15-22(39-4)25(23)30/h5-10,15-16H,11-14H2,1-4H3,(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-propan-2-ylpiperazin-1-yl)benzamide?
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 569.49 g/mol, XLogP of 5.73, 7 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-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 141462234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).