3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole

C22H24N6O — CID 148775241

IUPAC3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cccc(-c2c[nH]c3nc(N4CCN(C)CC4)ncc23)c1
InChIInChI=1S/C22H24N6O/c1-14-20(15(2)29-26-14)17-6-4-5-16(11-17)18-12-23-21-19(18)13-24-22(25-21)28-9-7-27(3)8-10-28/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25)
InChIKeyOJFJNUBMVKABJT-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.65
Rot. Bonds3

About 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole

3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole (PubChem CID 148775241) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole
PubChem CID148775241
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cccc(-c2c[nH]c3nc(N4CCN(C)CC4)ncc23)c1
InChIInChI=1S/C22H24N6O/c1-14-20(15(2)29-26-14)17-6-4-5-16(11-17)18-12-23-21-19(18)13-24-22(25-21)28-9-7-27(3)8-10-28/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25)
InChIKeyOJFJNUBMVKABJT-UHFFFAOYSA-N
XLogP3.65
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole (CID 148775241) is 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole is Cc1noc(C)c1-c1cccc(-c2c[nH]c3nc(N4CCN(C)CC4)ncc23)c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole?
The InChIKey is OJFJNUBMVKABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-14-20(15(2)29-26-14)17-6-4-5-16(11-17)18-12-23-21-19(18)13-24-22(25-21)28-9-7-27(3)8-10-28/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25).
What are the key properties of 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole?
3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole has a molecular weight of 388.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[2-(4-methylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1,2-oxazole is sourced from PubChem (CID 148775241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).