6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

C23H23F5N6 — CID 89444832

IUPAC6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNCC(c1ccc(F)c(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F5N6/c24-16-4-1-14(2-5-16)20-21(30)31-13-32-22(20)34-9-7-33(8-10-34)19(12-29)15-3-6-18(25)17(11-15)23(26,27)28/h1-6,11,13,19H,7-10,12,29H2,(H2,30,31,32)
InChIKeyAAUFNNMZNJHJBR-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.84
Rot. Bonds5

About 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 89444832) has the molecular formula C23H23F5N6 and a molecular weight of 478.47 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID89444832
Molecular FormulaC23H23F5N6
Molecular Weight478.47 g/mol
Exact Mass478.19
IUPAC Name6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNCC(c1ccc(F)c(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F5N6/c24-16-4-1-14(2-5-16)20-21(30)31-13-32-22(20)34-9-7-33(8-10-34)19(12-29)15-3-6-18(25)17(11-15)23(26,27)28/h1-6,11,13,19H,7-10,12,29H2,(H2,30,31,32)
InChIKeyAAUFNNMZNJHJBR-UHFFFAOYSA-N
XLogP3.84
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 89444832) is 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is NCC(c1ccc(F)c(C(F)(F)F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is AAUFNNMZNJHJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6/c24-16-4-1-14(2-5-16)20-21(30)31-13-32-22(20)34-9-7-33(8-10-34)19(12-29)15-3-6-18(25)17(11-15)23(26,27)28/h1-6,11,13,19H,7-10,12,29H2,(H2,30,31,32).
What are the key properties of 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 478.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 89444832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).