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

C22H27F3N6 — CID 89442588

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCC2)CC1
InChIInChI=1S/C22H27F3N6/c23-22(24,25)17-7-5-15(6-8-17)18(13-26)30-9-11-31(12-10-30)21-19(16-3-1-2-4-16)20(27)28-14-29-21/h3,5-8,14,18H,1-2,4,9-13,26H2,(H2,27,28,29)
InChIKeyIIZJUCZMRWRRHC-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.47
Rot. Bonds5

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

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine (PubChem CID 89442588) has the molecular formula C22H27F3N6 and a molecular weight of 432.49 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine
PubChem CID89442588
Molecular FormulaC22H27F3N6
Molecular Weight432.49 g/mol
Exact Mass432.22
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCC2)CC1
InChIInChI=1S/C22H27F3N6/c23-22(24,25)17-7-5-15(6-8-17)18(13-26)30-9-11-31(12-10-30)21-19(16-3-1-2-4-16)20(27)28-14-29-21/h3,5-8,14,18H,1-2,4,9-13,26H2,(H2,27,28,29)
InChIKeyIIZJUCZMRWRRHC-UHFFFAOYSA-N
XLogP3.47
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.47
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-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine (CID 89442588) is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine is NCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCC2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine?
The InChIKey is IIZJUCZMRWRRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6/c23-22(24,25)17-7-5-15(6-8-17)18(13-26)30-9-11-31(12-10-30)21-19(16-3-1-2-4-16)20(27)28-14-29-21/h3,5-8,14,18H,1-2,4,9-13,26H2,(H2,27,28,29).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine has a molecular weight of 432.49 g/mol, XLogP of 3.47, 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-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(cyclopenten-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 89442588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).