3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C25H28N6 — CID 175089364

IUPAC3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ncc(C)c(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(C)c4)cc23)n1
InChIInChI=1S/C25H28N6/c1-16-11-19(5-6-23(16)31-9-7-30(4)8-10-31)20-12-21-22(15-28-25(21)27-14-20)24-17(2)13-26-18(3)29-24/h5-6,11-15H,7-10H2,1-4H3,(H,27,28)
InChIKeyMOKUJUDIMXDEIF-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.36
Rot. Bonds3

About 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 175089364) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID175089364
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ncc(C)c(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(C)c4)cc23)n1
InChIInChI=1S/C25H28N6/c1-16-11-19(5-6-23(16)31-9-7-30(4)8-10-31)20-12-21-22(15-28-25(21)27-14-20)24-17(2)13-26-18(3)29-24/h5-6,11-15H,7-10H2,1-4H3,(H,27,28)
InChIKeyMOKUJUDIMXDEIF-UHFFFAOYSA-N
XLogP4.36
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
CID 175086328
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
[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
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
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
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
3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
CID 175084816
[(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
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
1-methyl-4-[2-methyl-4-(6-methyl-3-pyridinyl)phenyl]piperazine
CID 144901537
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride
CID 155777250

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 175089364) is 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is Cc1ncc(C)c(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(C)c4)cc23)n1.
What is the InChIKey of 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MOKUJUDIMXDEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-16-11-19(5-6-23(16)31-9-7-30(4)8-10-31)20-12-21-22(15-28-25(21)27-14-20)24-17(2)13-26-18(3)29-24/h5-6,11-15H,7-10H2,1-4H3,(H,27,28).
What are the key properties of 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 412.54 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175089364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).