N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H27Cl2N5O3 — CID 152979565

IUPACN-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(n2)CN=C3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c1Cl
InChIInChI=1S/C27H27Cl2N5O3/c1-33-10-12-34(13-11-33)17-6-4-16(5-7-17)27(35)32-26-18-8-9-19(31-20(18)15-30-26)23-24(28)21(36-2)14-22(37-3)25(23)29/h4-9,14H,10-13,15H2,1-3H3,(H,30,32,35)
InChIKeyUUCHOWWLFKLKOF-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.51
Rot. Bonds5

About N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 152979565) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID152979565
Molecular FormulaC27H27Cl2N5O3
Molecular Weight540.45 g/mol
Exact Mass539.15
IUPAC NameN-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(n2)CN=C3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c1Cl
InChIInChI=1S/C27H27Cl2N5O3/c1-33-10-12-34(13-11-33)17-6-4-16(5-7-17)27(35)32-26-18-8-9-19(31-20(18)15-30-26)23-24(28)21(36-2)14-22(37-3)25(23)29/h4-9,14H,10-13,15H2,1-3H3,(H,30,32,35)
InChIKeyUUCHOWWLFKLKOF-UHFFFAOYSA-N
XLogP4.51
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
CID 153208781
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-piperazin-1-ylbenzamide
CID 129308354
N-[6-(2-fluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 154827116
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 158007086
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 159704032
N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
CID 158119650
N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 166774557
4-methoxy-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylbenzamide
CID 100716626
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 162386859

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 152979565) is N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(n2)CN=C3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c1Cl.
What is the InChIKey of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is UUCHOWWLFKLKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-33-10-12-34(13-11-33)17-6-4-16(5-7-17)27(35)32-26-18-8-9-19(31-20(18)15-30-26)23-24(28)21(36-2)14-22(37-3)25(23)29/h4-9,14H,10-13,15H2,1-3H3,(H,30,32,35).
What are the key properties of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 540.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 152979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).