1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea

C31H34F3N7O3 — CID 59151856

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H34F3N7O3/c1-20-5-8-23(9-6-20)41-26(18-25(39-41)30(2,3)4)37-29(42)36-19-21-17-22(31(32,33)34)7-10-24(21)44-27-11-12-35-28(38-27)40-13-15-43-16-14-40/h5-12,17-18H,13-16,19H2,1-4H3,(H2,36,37,42)
InChIKeyUDPBREYBMUZYPK-UHFFFAOYSA-N
MW609.65 g/mol
LogP6.24
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 59151856) has the molecular formula C31H34F3N7O3 and a molecular weight of 609.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID59151856
Molecular FormulaC31H34F3N7O3
Molecular Weight609.65 g/mol
Exact Mass609.27
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H34F3N7O3/c1-20-5-8-23(9-6-20)41-26(18-25(39-41)30(2,3)4)37-29(42)36-19-21-17-22(31(32,33)34)7-10-24(21)44-27-11-12-35-28(38-27)40-13-15-43-16-14-40/h5-12,17-18H,13-16,19H2,1-4H3,(H2,36,37,42)
InChIKeyUDPBREYBMUZYPK-UHFFFAOYSA-N
XLogP6.24
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea (CID 59151856) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is UDPBREYBMUZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O3/c1-20-5-8-23(9-6-20)41-26(18-25(39-41)30(2,3)4)37-29(42)36-19-21-17-22(31(32,33)34)7-10-24(21)44-27-11-12-35-28(38-27)40-13-15-43-16-14-40/h5-12,17-18H,13-16,19H2,1-4H3,(H2,36,37,42).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 609.65 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-morpholin-4-ylpyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 59151856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).