6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

C20H23F3N8O — CID 71516559

IUPAC6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1
InChIInChI=1S/C20H23F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
InChIKeyVCQXACIYKXUTSF-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.17
Rot. Bonds6

About 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 71516559) has the molecular formula C20H23F3N8O and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID71516559
Molecular FormulaC20H23F3N8O
Molecular Weight448.45 g/mol
Exact Mass448.19
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1
InChIInChI=1S/C20H23F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
InChIKeyVCQXACIYKXUTSF-UHFFFAOYSA-N
XLogP2.17
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 71516559) is 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is NCC(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is VCQXACIYKXUTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 448.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 71516559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).