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

C23H24F4N6 — CID 71516648

IUPAC6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)/t19-/m1/s1
InChIKeyMMMSSXLSEGSDHS-LJQANCHMSA-N
MW460.48 g/mol
LogP3.71
Rot. Bonds5

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

6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 71516648) has the molecular formula C23H24F4N6 and a molecular weight of 460.48 g/mol. Its IUPAC name is 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID71516648
Molecular FormulaC23H24F4N6
Molecular Weight460.48 g/mol
Exact Mass460.20
IUPAC Name6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESNC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)/t19-/m1/s1
InChIKeyMMMSSXLSEGSDHS-LJQANCHMSA-N
XLogP3.71
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 71516648) is 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is MMMSSXLSEGSDHS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)/t19-/m1/s1.
What are the key properties of 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 460.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 71516648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).