1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C23H23N5O2 — CID 71816195

IUPAC1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1
InChIInChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
InChIKeySLRYMOUSQMDJPH-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.41
Rot. Bonds3

About 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 71816195) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID71816195
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1
InChIInChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
InChIKeySLRYMOUSQMDJPH-UHFFFAOYSA-N
XLogP5.41
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

3-IsoquinolinecarboxaMide, N-[4-[[[[5-(1,1-diMethylethyl)-3-isoxazolyl]aMino]carbonyl]aMino]phenyl]-
CID 11189588
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)isoquinoline-1-carboxamide
CID 44622838
Flt3-IN-4
CID 138454786
1-[4-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155511408
1-[4-[4-Amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155514511
1-[4-(4-Amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155515679
1-[4-[4-Amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155537661
1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155541132
1-[4-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155554686
1-[4-(4-Amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155563104
1-[4-(4-Amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155524208
1-[4-(4-Amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155527524

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 71816195) is 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1.
What is the InChIKey of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is SLRYMOUSQMDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29).
What are the key properties of 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 401.47 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 71816195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).