1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea

C23H25FN8O3 — CID 24811041

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea
SMILESCNc1ncc2nc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)on4)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C23H25FN8O3/c1-11-7-13(24)14(28-22(34)29-17-9-16(35-31-17)23(2,3)4)8-12(11)18-20(33)32(6)19-15(27-18)10-26-21(25-5)30-19/h7-10H,1-6H3,(H,25,26,30)(H2,28,29,31,34)
InChIKeyNDYLTXZLLMFXLZ-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.81
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea (PubChem CID 24811041) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea
PubChem CID24811041
Molecular FormulaC23H25FN8O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea
SMILESCNc1ncc2nc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)on4)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C23H25FN8O3/c1-11-7-13(24)14(28-22(34)29-17-9-16(35-31-17)23(2,3)4)8-12(11)18-20(33)32(6)19-15(27-18)10-26-21(25-5)30-19/h7-10H,1-6H3,(H,25,26,30)(H2,28,29,31,34)
InChIKeyNDYLTXZLLMFXLZ-UHFFFAOYSA-N
XLogP3.81
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea (CID 24811041) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea is CNc1ncc2nc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)on4)c(F)cc3C)c(=O)n(C)c2n1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea?
The InChIKey is NDYLTXZLLMFXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-11-7-13(24)14(28-22(34)29-17-9-16(35-31-17)23(2,3)4)8-12(11)18-20(33)32(6)19-15(27-18)10-26-21(25-5)30-19/h7-10H,1-6H3,(H,25,26,30)(H2,28,29,31,34).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea has a molecular weight of 480.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-methyl-5-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]urea is sourced from PubChem (CID 24811041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).