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

C21H25F3N8 — CID 89442472

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2c(N)ncnc2N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C21H25F3N8/c1-30-12-15(11-29-30)18-19(26)27-13-28-20(18)32-8-6-31(7-9-32)17(10-25)14-2-4-16(5-3-14)21(22,23)24/h2-5,11-13,17H,6-10,25H2,1H3,(H2,26,27,28)
InChIKeyVAIFBJMSMMVFMV-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.30
Rot. Bonds5

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

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89442472) has the molecular formula C21H25F3N8 and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID89442472
Molecular FormulaC21H25F3N8
Molecular Weight446.48 g/mol
Exact Mass446.22
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2c(N)ncnc2N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C21H25F3N8/c1-30-12-15(11-29-30)18-19(26)27-13-28-20(18)32-8-6-31(7-9-32)17(10-25)14-2-4-16(5-3-14)21(22,23)24/h2-5,11-13,17H,6-10,25H2,1H3,(H2,26,27,28)
InChIKeyVAIFBJMSMMVFMV-UHFFFAOYSA-N
XLogP2.30
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.30
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-methylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 89442472) is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine is Cn1cc(-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-methylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is VAIFBJMSMMVFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8/c1-30-12-15(11-29-30)18-19(26)27-13-28-20(18)32-8-6-31(7-9-32)17(10-25)14-2-4-16(5-3-14)21(22,23)24/h2-5,11-13,17H,6-10,25H2,1H3,(H2,26,27,28).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 446.48 g/mol, XLogP of 2.30, 5 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-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89442472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).