1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea

C31H36FN7O3 — CID 59151884

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(C)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H36FN7O3/c1-20-6-8-24(9-7-20)39-26(18-25(37-39)31(3,4)5)35-30(40)34-19-22-17-23(32)16-21(2)28(22)42-27-10-11-33-29(36-27)38-12-14-41-15-13-38/h6-11,16-18H,12-15,19H2,1-5H3,(H2,34,35,40)
InChIKeyTYWBWBCDPPMEIV-UHFFFAOYSA-N
MW573.67 g/mol
LogP5.67
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151884) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151884
Molecular FormulaC31H36FN7O3
Molecular Weight573.67 g/mol
Exact Mass573.29
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(C)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H36FN7O3/c1-20-6-8-24(9-7-20)39-26(18-25(37-39)31(3,4)5)35-30(40)34-19-22-17-23(32)16-21(2)28(22)42-27-10-11-33-29(36-27)38-12-14-41-15-13-38/h6-11,16-18H,12-15,19H2,1-5H3,(H2,34,35,40)
InChIKeyTYWBWBCDPPMEIV-UHFFFAOYSA-N
XLogP5.67
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151884) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(C)c2Oc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is TYWBWBCDPPMEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-20-6-8-24(9-7-20)39-26(18-25(37-39)31(3,4)5)35-30(40)34-19-22-17-23(32)16-21(2)28(22)42-27-10-11-33-29(36-27)38-12-14-41-15-13-38/h6-11,16-18H,12-15,19H2,1-5H3,(H2,34,35,40).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 573.67 g/mol, XLogP of 5.67, 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-[[5-fluoro-3-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).