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

C22H28BrF3N6 — CID 89442432

IUPAC5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)c1Br
InChIInChI=1S/C22H28BrF3N6/c23-19-20(27)28-15-29-21(19)32-12-10-31(11-13-32)18(14-30-8-2-1-3-9-30)16-4-6-17(7-5-16)22(24,25)26/h4-7,15,18H,1-3,8-14H2,(H2,27,28,29)
InChIKeyFVFJADZFRVBXGA-UHFFFAOYSA-N
MW513.41 g/mol
LogP4.19
Rot. Bonds5

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

5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 89442432) has the molecular formula C22H28BrF3N6 and a molecular weight of 513.41 g/mol. Its IUPAC name is 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID89442432
Molecular FormulaC22H28BrF3N6
Molecular Weight513.41 g/mol
Exact Mass512.15
IUPAC Name5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)c1Br
InChIInChI=1S/C22H28BrF3N6/c23-19-20(27)28-15-29-21(19)32-12-10-31(11-13-32)18(14-30-8-2-1-3-9-30)16-4-6-17(7-5-16)22(24,25)26/h4-7,15,18H,1-3,8-14H2,(H2,27,28,29)
InChIKeyFVFJADZFRVBXGA-UHFFFAOYSA-N
XLogP4.19
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
CID 142798816
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 89442472
6-[4-[1-(4-fluorophenyl)-2-piperidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89444922
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 78094598
6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89446612
2-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 16792257
5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 114072213
methyl 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89446656
3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 117244790
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine
CID 83289073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (CID 89442432) is 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCN(C(CN3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)c1Br.
What is the InChIKey of 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is FVFJADZFRVBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3N6/c23-19-20(27)28-15-29-21(19)32-12-10-31(11-13-32)18(14-30-8-2-1-3-9-30)16-4-6-17(7-5-16)22(24,25)26/h4-7,15,18H,1-3,8-14H2,(H2,27,28,29).
What are the key properties of 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 513.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89442432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).