1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

C21H21ClN6O3 — CID 52942791

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c21
InChIInChI=1S/C21H21ClN6O3/c1-21(2,3)16-10-17(27-31-16)26-20(29)25-14-6-5-12(9-13(14)22)30-19-18-15(23-11-24-19)7-8-28(18)4/h5-11H,1-4H3,(H2,25,26,27,29)
InChIKeyVRFCECOEWLDCBE-UHFFFAOYSA-N
MW440.89 g/mol
LogP5.34
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52942791) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52942791
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c21
InChIInChI=1S/C21H21ClN6O3/c1-21(2,3)16-10-17(27-31-16)26-20(29)25-14-6-5-12(9-13(14)22)30-19-18-15(23-11-24-19)7-8-28(18)4/h5-11H,1-4H3,(H2,25,26,27,29)
InChIKeyVRFCECOEWLDCBE-UHFFFAOYSA-N
XLogP5.34
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52942791) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(Cl)c3)c21.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is VRFCECOEWLDCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-21(2,3)16-10-17(27-31-16)26-20(29)25-14-6-5-12(9-13(14)22)30-19-18-15(23-11-24-19)7-8-28(18)4/h5-11H,1-4H3,(H2,25,26,27,29).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 440.89 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52942791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).