1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C26H30F3N7O2 — CID 11283951

IUPAC1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(N)ncn4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3N7O2/c1-17(2)36-11-9-35(10-12-36)15-18-3-4-20(13-22(18)26(27,28)29)34-25(37)33-19-5-7-21(8-6-19)38-24-14-23(30)31-16-32-24/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,30,31,32)(H2,33,34,37)
InChIKeyZTFNIEKXKYJBCD-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.04
Rot. Bonds7

About 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 11283951) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID11283951
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(N)ncn4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F3N7O2/c1-17(2)36-11-9-35(10-12-36)15-18-3-4-20(13-22(18)26(27,28)29)34-25(37)33-19-5-7-21(8-6-19)38-24-14-23(30)31-16-32-24/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,30,31,32)(H2,33,34,37)
InChIKeyZTFNIEKXKYJBCD-UHFFFAOYSA-N
XLogP5.04
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
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-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 11283951) is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CC(C)N1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(N)ncn4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZTFNIEKXKYJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-17(2)36-11-9-35(10-12-36)15-18-3-4-20(13-22(18)26(27,28)29)34-25(37)33-19-5-7-21(8-6-19)38-24-14-23(30)31-16-32-24/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,30,31,32)(H2,33,34,37).
What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 529.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 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-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11283951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).