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

C22H27F3N8 — CID 89442434

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine
SMILESCCn1cc(-c2c(N)ncnc2N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C22H27F3N8/c1-2-33-13-16(12-30-33)19-20(27)28-14-29-21(19)32-9-7-31(8-10-32)18(11-26)15-3-5-17(6-4-15)22(23,24)25/h3-6,12-14,18H,2,7-11,26H2,1H3,(H2,27,28,29)
InChIKeyGUOQUSRFPFKBCC-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.78
Rot. Bonds6

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

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89442434) has the molecular formula C22H27F3N8 and a molecular weight of 460.51 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID89442434
Molecular FormulaC22H27F3N8
Molecular Weight460.51 g/mol
Exact Mass460.23
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine
SMILESCCn1cc(-c2c(N)ncnc2N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C22H27F3N8/c1-2-33-13-16(12-30-33)19-20(27)28-14-29-21(19)32-9-7-31(8-10-32)18(11-26)15-3-5-17(6-4-15)22(23,24)25/h3-6,12-14,18H,2,7-11,26H2,1H3,(H2,27,28,29)
InChIKeyGUOQUSRFPFKBCC-UHFFFAOYSA-N
XLogP2.78
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine (CID 89442434) is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine is CCn1cc(-c2c(N)ncnc2N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is GUOQUSRFPFKBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8/c1-2-33-13-16(12-30-33)19-20(27)28-14-29-21(19)32-9-7-31(8-10-32)18(11-26)15-3-5-17(6-4-15)22(23,24)25/h3-6,12-14,18H,2,7-11,26H2,1H3,(H2,27,28,29).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 460.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-ethylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89442434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).