1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C27H26F3N7O3 — CID 58917202

IUPAC1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5ncco5)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N7O3/c1-36-6-8-37(9-7-36)16-18-11-19(27(28,29)30)13-21(12-18)35-26(38)34-20-3-2-4-22(14-20)40-24-15-23(32-17-33-24)25-31-5-10-39-25/h2-5,10-15,17H,6-9,16H2,1H3,(H2,34,35,38)
InChIKeyMXDDWQGGTOBMAH-UHFFFAOYSA-N
MW553.55 g/mol
LogP5.33
Rot. Bonds7

About 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917202) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917202
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5ncco5)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N7O3/c1-36-6-8-37(9-7-36)16-18-11-19(27(28,29)30)13-21(12-18)35-26(38)34-20-3-2-4-22(14-20)40-24-15-23(32-17-33-24)25-31-5-10-39-25/h2-5,10-15,17H,6-9,16H2,1H3,(H2,34,35,38)
InChIKeyMXDDWQGGTOBMAH-UHFFFAOYSA-N
XLogP5.33
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917202) is 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is CN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5ncco5)ncn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is MXDDWQGGTOBMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-36-6-8-37(9-7-36)16-18-11-19(27(28,29)30)13-21(12-18)35-26(38)34-20-3-2-4-22(14-20)40-24-15-23(32-17-33-24)25-31-5-10-39-25/h2-5,10-15,17H,6-9,16H2,1H3,(H2,34,35,38).
What are the key properties of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 553.55 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).