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

C20H23F3N8 — CID 78094598

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1
InChIInChI=1S/C20H23F3N8/c21-20(22,23)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)
InChIKeyLRVNLSGZICUQLS-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.29
Rot. Bonds5

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

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 78094598) has the molecular formula C20H23F3N8 and a molecular weight of 432.45 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID78094598
Molecular FormulaC20H23F3N8
Molecular Weight432.45 g/mol
Exact Mass432.20
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1
InChIInChI=1S/C20H23F3N8/c21-20(22,23)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)
InChIKeyLRVNLSGZICUQLS-UHFFFAOYSA-N
XLogP2.29
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 71516559
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 89442472
6-[4-(2-amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 89446803
6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 89446815
6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516562
3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane
CID 159965770
6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 166495257
5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89442432
5-(1-methylpyrazol-4-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine
CID 130317231
3-[(S)-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-(cyclobutylamino)methyl]benzonitrile
CID 118053774

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 78094598) is 6-[4-[2-amino-1-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is NCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is LRVNLSGZICUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8/c21-20(22,23)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-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 432.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 78094598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).