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

C30H33ClFN7O3 — CID 59151937

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(Cl)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C30H33ClFN7O3/c1-19-5-7-22(8-6-19)39-25(17-24(37-39)30(2,3)4)35-29(40)34-18-20-15-21(32)16-23(31)27(20)42-26-9-10-33-28(36-26)38-11-13-41-14-12-38/h5-10,15-17H,11-14,18H2,1-4H3,(H2,34,35,40)
InChIKeyZREDYLRDEGUCSF-UHFFFAOYSA-N
MW594.09 g/mol
LogP6.01
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151937) has the molecular formula C30H33ClFN7O3 and a molecular weight of 594.09 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-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-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151937
Molecular FormulaC30H33ClFN7O3
Molecular Weight594.09 g/mol
Exact Mass593.23
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(Cl)c2Oc2ccnc(N3CCOCC3)n2)cc1
InChIInChI=1S/C30H33ClFN7O3/c1-19-5-7-22(8-6-19)39-25(17-24(37-39)30(2,3)4)35-29(40)34-18-20-15-21(32)16-23(31)27(20)42-26-9-10-33-28(36-26)38-11-13-41-14-12-38/h5-10,15-17H,11-14,18H2,1-4H3,(H2,34,35,40)
InChIKeyZREDYLRDEGUCSF-UHFFFAOYSA-N
XLogP6.01
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 56.01
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-[[3-chloro-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-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151937) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-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-[[3-chloro-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-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)cc(Cl)c2Oc2ccnc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is ZREDYLRDEGUCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7O3/c1-19-5-7-22(8-6-19)39-25(17-24(37-39)30(2,3)4)35-29(40)34-18-20-15-21(32)16-23(31)27(20)42-26-9-10-33-28(36-26)38-11-13-41-14-12-38/h5-10,15-17H,11-14,18H2,1-4H3,(H2,34,35,40).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 594.09 g/mol, XLogP of 6.01, 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-[[3-chloro-5-fluoro-2-(2-morpholin-4-ylpyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).