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

C25H30N6O2 — CID 175086328

IUPAC4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4nc(C)c(C)o4)c3c2)ccc1N1CCN(C)CC1.NC=O
InChIInChI=1S/C24H27N5O.CH3NO/c1-15-11-18(5-6-22(15)29-9-7-28(4)8-10-29)19-12-20-21(14-26-23(20)25-13-19)24-27-16(2)17(3)30-24;2-1-3/h5-6,11-14H,7-10H2,1-4H3,(H,25,26);1H,(H2,2,3)
InChIKeyPFMSGQIFNSKHQA-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.66
Rot. Bonds3

About 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

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 (PubChem CID 175086328) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
PubChem CID175086328
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4nc(C)c(C)o4)c3c2)ccc1N1CCN(C)CC1.NC=O
InChIInChI=1S/C24H27N5O.CH3NO/c1-15-11-18(5-6-22(15)29-9-7-28(4)8-10-29)19-12-20-21(14-26-23(20)25-13-19)24-27-16(2)17(3)30-24;2-1-3/h5-6,11-14H,7-10H2,1-4H3,(H,25,26);1H,(H2,2,3)
InChIKeyPFMSGQIFNSKHQA-UHFFFAOYSA-N
XLogP3.66
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364
3-(2,4-dimethylpyrimidin-5-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine;formamide
CID 175084816
[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
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
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
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
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
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
[(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
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
3,5-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 175584716
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cnc3[nH]cc(-c4nc(C)c(C)o4)c3c2)ccc1N1CCN(C)CC1.NC=O.
What is the InChIKey of 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?
The InChIKey is PFMSGQIFNSKHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.CH3NO/c1-15-11-18(5-6-22(15)29-9-7-28(4)8-10-29)19-12-20-21(14-26-23(20)25-13-19)24-27-16(2)17(3)30-24;2-1-3/h5-6,11-14H,7-10H2,1-4H3,(H,25,26);1H,(H2,2,3).
What are the key properties of 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?
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 has a molecular weight of 446.56 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175086328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).