1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea

C23H24F3N7O2 — CID 11248774

IUPAC1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C23H24F3N7O2/c24-23(25,26)19-11-17(2-1-15(19)13-33-9-7-28-8-10-33)32-22(34)31-16-3-5-18(6-4-16)35-21-12-20(27)29-14-30-21/h1-6,11-12,14,28H,7-10,13H2,(H2,27,29,30)(H2,31,32,34)
InChIKeyXJUJAIRFCMPVDE-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.92
Rot. Bonds6

About 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 11248774) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID11248774
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C23H24F3N7O2/c24-23(25,26)19-11-17(2-1-15(19)13-33-9-7-28-8-10-33)32-22(34)31-16-3-5-18(6-4-16)35-21-12-20(27)29-14-30-21/h1-6,11-12,14,28H,7-10,13H2,(H2,27,29,30)(H2,31,32,34)
InChIKeyXJUJAIRFCMPVDE-UHFFFAOYSA-N
XLogP3.92
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 11248774) is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea is Nc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XJUJAIRFCMPVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c24-23(25,26)19-11-17(2-1-15(19)13-33-9-7-28-8-10-33)32-22(34)31-16-3-5-18(6-4-16)35-21-12-20(27)29-14-30-21/h1-6,11-12,14,28H,7-10,13H2,(H2,27,29,30)(H2,31,32,34).
What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 487.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11248774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).