6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

C23H26F4N8O — CID 89446825

IUPAC6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCC3)c3ccc(F)c(OC(F)(F)F)c3)CC2)c1-c1cn[nH]c1
InChIInChI=1S/C23H26F4N8O/c24-17-3-2-15(10-19(17)36-23(25,26)27)18(13-33-4-1-5-33)34-6-8-35(9-7-34)22-20(16-11-31-32-12-16)21(28)29-14-30-22/h2-3,10-12,14,18H,1,4-9,13H2,(H,31,32)(H2,28,29,30)
InChIKeyXJNYPDNKMRUJKI-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.06
Rot. Bonds7

About 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89446825) has the molecular formula C23H26F4N8O and a molecular weight of 506.51 g/mol. Its IUPAC name is 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID89446825
Molecular FormulaC23H26F4N8O
Molecular Weight506.51 g/mol
Exact Mass506.22
IUPAC Name6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCC3)c3ccc(F)c(OC(F)(F)F)c3)CC2)c1-c1cn[nH]c1
InChIInChI=1S/C23H26F4N8O/c24-17-3-2-15(10-19(17)36-23(25,26)27)18(13-33-4-1-5-33)34-6-8-35(9-7-34)22-20(16-11-31-32-12-16)21(28)29-14-30-22/h2-3,10-12,14,18H,1,4-9,13H2,(H,31,32)(H2,28,29,30)
InChIKeyXJNYPDNKMRUJKI-UHFFFAOYSA-N
XLogP3.06
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 89446825) is 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc(F)c(OC(F)(F)F)c3)CC2)c1-c1cn[nH]c1.
What is the InChIKey of 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is XJNYPDNKMRUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N8O/c24-17-3-2-15(10-19(17)36-23(25,26)27)18(13-33-4-1-5-33)34-6-8-35(9-7-34)22-20(16-11-31-32-12-16)21(28)29-14-30-22/h2-3,10-12,14,18H,1,4-9,13H2,(H,31,32)(H2,28,29,30).
What are the key properties of 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 506.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89446825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).