2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C19H23N5O2 — CID 134808081

IUPAC2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(CC(=O)N3CCN(C)CC3)c2c1
InChIInChI=1S/C19H23N5O2/c1-12-18(13(2)26-22-12)15-8-16-14(10-20-19(16)21-11-15)9-17(25)24-6-4-23(3)5-7-24/h8,10-11H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyVKYRYDOXOLEAJR-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.15
Rot. Bonds3

About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 134808081) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID134808081
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(CC(=O)N3CCN(C)CC3)c2c1
InChIInChI=1S/C19H23N5O2/c1-12-18(13(2)26-22-12)15-8-16-14(10-20-19(16)21-11-15)9-17(25)24-6-4-23(3)5-7-24/h8,10-11H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyVKYRYDOXOLEAJR-UHFFFAOYSA-N
XLogP2.15
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 134808081) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1noc(C)c1-c1cnc2[nH]cc(CC(=O)N3CCN(C)CC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is VKYRYDOXOLEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-18(13(2)26-22-12)15-8-16-14(10-20-19(16)21-11-15)9-17(25)24-6-4-23(3)5-7-24/h8,10-11H,4-7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 353.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134808081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).