1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C28H31FN8O3 — CID 53353487

IUPAC1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnc(C(C)(C)C)nc4N4CCOCC4)c(F)c3)ccn2)cn1
InChIInChI=1S/C28H31FN8O3/c1-28(2,3)26-31-16-24(25(35-26)37-9-11-39-12-10-37)34-27(38)33-22-6-5-19(13-21(22)29)40-20-7-8-30-23(14-20)18-15-32-36(4)17-18/h5-8,13-17H,9-12H2,1-4H3,(H2,33,34,38)
InChIKeyPMYSOFRYQSZHKQ-UHFFFAOYSA-N
MW546.61 g/mol
LogP4.98
Rot. Bonds6

About 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 53353487) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID53353487
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnc(C(C)(C)C)nc4N4CCOCC4)c(F)c3)ccn2)cn1
InChIInChI=1S/C28H31FN8O3/c1-28(2,3)26-31-16-24(25(35-26)37-9-11-39-12-10-37)34-27(38)33-22-6-5-19(13-21(22)29)40-20-7-8-30-23(14-20)18-15-32-36(4)17-18/h5-8,13-17H,9-12H2,1-4H3,(H2,33,34,38)
InChIKeyPMYSOFRYQSZHKQ-UHFFFAOYSA-N
XLogP4.98
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 53353487) is 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnc(C(C)(C)C)nc4N4CCOCC4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is PMYSOFRYQSZHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-28(2,3)26-31-16-24(25(35-26)37-9-11-39-12-10-37)34-27(38)33-22-6-5-19(13-21(22)29)40-20-7-8-30-23(14-20)18-15-32-36(4)17-18/h5-8,13-17H,9-12H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 546.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-morpholin-4-ylpyrimidin-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 53353487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).