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

C30H34FN7O3 — CID 59151928

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C30H34FN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39)
InChIKeyDJFIZZMNUGAPBD-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.36
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151928) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-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-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151928
Molecular FormulaC30H34FN7O3
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C30H34FN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39)
InChIKeyDJFIZZMNUGAPBD-UHFFFAOYSA-N
XLogP5.36
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-tert-butyl-1-(6-methylpyridin-3-yl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
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Cct196969
CID 42628843
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(3-morpholin-4-yl-phenyl)-amine
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N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[[2-(phenylamino)-4-pyrimidinyl]oxy]-1-naphthalenyl]urea
CID 71547929
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-7-amine
CID 10208705
1-(2-(2-morpholinopyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 16119000
1-(2-(2-chloropyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
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1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 44132209
1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44132212
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]urea
CID 44132532
1-(3-Tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2,3-dioxo-1,2,3,4-tetrahydropyrido[3,2-b]pyrazin-8-yloxy)-2-fluorophenyl)urea
CID 44132533
1-(3-Tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-morpholinopyrido[3,2-b]pyrazin-8-yloxy)phenyl)urea
CID 44132694

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-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-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151928) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-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-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-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is DJFIZZMNUGAPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 559.65 g/mol, XLogP of 5.36, 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-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).