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

C31H37N7O3 — CID 59151878

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H37N7O3/c1-21-6-9-24(10-7-21)38-27(19-26(36-38)31(3,4)5)34-30(39)33-20-23-18-22(2)8-11-25(23)41-28-12-13-32-29(35-28)37-14-16-40-17-15-37/h6-13,18-19H,14-17,20H2,1-5H3,(H2,33,34,39)
InChIKeyFRTHWPAAADBBJS-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.53
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151878) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-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-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151878
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H37N7O3/c1-21-6-9-24(10-7-21)38-27(19-26(36-38)31(3,4)5)34-30(39)33-20-23-18-22(2)8-11-25(23)41-28-12-13-32-29(35-28)37-14-16-40-17-15-37/h6-13,18-19H,14-17,20H2,1-5H3,(H2,33,34,39)
InChIKeyFRTHWPAAADBBJS-UHFFFAOYSA-N
XLogP5.53
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.53
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-[[5-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-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151878) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-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-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-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C)ccc2Oc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is FRTHWPAAADBBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-21-6-9-24(10-7-21)38-27(19-26(36-38)31(3,4)5)34-30(39)33-20-23-18-22(2)8-11-25(23)41-28-12-13-32-29(35-28)37-14-16-40-17-15-37/h6-13,18-19H,14-17,20H2,1-5H3,(H2,33,34,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 555.68 g/mol, XLogP of 5.53, 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-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).