3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole

C22H21N7O — CID 118937144

IUPAC3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1
InChIInChI=1S/C22H21N7O/c1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h5-12,14H,1-4H3/t14-/m0/s1
InChIKeyZKTMSQVHBIZQAY-AWEZNQCLSA-N
MW399.46 g/mol
LogP4.11
Rot. Bonds4

About 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole

3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole (PubChem CID 118937144) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole
PubChem CID118937144
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1
InChIInChI=1S/C22H21N7O/c1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h5-12,14H,1-4H3/t14-/m0/s1
InChIKeyZKTMSQVHBIZQAY-AWEZNQCLSA-N
XLogP4.11
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole (CID 118937144) is 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1.
What is the InChIKey of 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole?
The InChIKey is ZKTMSQVHBIZQAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N7O/c1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h5-12,14H,1-4H3/t14-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole?
3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole has a molecular weight of 399.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 118937144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).