2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C30H35N5O2 — CID 146274857

IUPAC2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCCOc1cc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(C)c4)cc23)ccc1C(=O)N(C)C
InChIInChI=1S/C30H35N5O2/c1-6-37-28-17-22(7-9-24(28)30(36)33(3)4)26-19-32-29-25(26)16-23(18-31-29)21-8-10-27(20(2)15-21)35-13-11-34(5)12-14-35/h7-10,15-19H,6,11-14H2,1-5H3,(H,31,32)
InChIKeyUNPJOXMNZQWFBJ-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.06
Rot. Bonds6

About 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 146274857) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID146274857
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCCOc1cc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(C)c4)cc23)ccc1C(=O)N(C)C
InChIInChI=1S/C30H35N5O2/c1-6-37-28-17-22(7-9-24(28)30(36)33(3)4)26-19-32-29-25(26)16-23(18-31-29)21-8-10-27(20(2)15-21)35-13-11-34(5)12-14-35/h7-10,15-19H,6,11-14H2,1-5H3,(H,31,32)
InChIKeyUNPJOXMNZQWFBJ-UHFFFAOYSA-N
XLogP5.06
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146274798
tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate
CID 155777215
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808
N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274634
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274926
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 150657373
4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
CID 146274812

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 146274857) is 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CCOc1cc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(C)c4)cc23)ccc1C(=O)N(C)C.
What is the InChIKey of 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is UNPJOXMNZQWFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-6-37-28-17-22(7-9-24(28)30(36)33(3)4)26-19-32-29-25(26)16-23(18-31-29)21-8-10-27(20(2)15-21)35-13-11-34(5)12-14-35/h7-10,15-19H,6,11-14H2,1-5H3,(H,31,32).
What are the key properties of 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 146274857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).