N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide

C22H24N6O2 — CID 162666294

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCn1ccc2c(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIInChI=1S/C22H24N6O2/c1-22(2,3)17-12-18(27-30-17)26-19(29)11-14-5-7-15(8-6-14)25-20-16-9-10-28(4)21(16)24-13-23-20/h5-10,12-13H,11H2,1-4H3,(H,23,24,25)(H,26,27,29)
InChIKeyFKLIOVPUBSURNX-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.18
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 162666294) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID162666294
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCn1ccc2c(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIInChI=1S/C22H24N6O2/c1-22(2,3)17-12-18(27-30-17)26-19(29)11-14-5-7-15(8-6-14)25-20-16-9-10-28(4)21(16)24-13-23-20/h5-10,12-13H,11H2,1-4H3,(H,23,24,25)(H,26,27,29)
InChIKeyFKLIOVPUBSURNX-UHFFFAOYSA-N
XLogP4.18
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide (CID 162666294) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide is Cn1ccc2c(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is FKLIOVPUBSURNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-22(2,3)17-12-18(27-30-17)26-19(29)11-14-5-7-15(8-6-14)25-20-16-9-10-28(4)21(16)24-13-23-20/h5-10,12-13H,11H2,1-4H3,(H,23,24,25)(H,26,27,29).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 162666294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).