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

C21H21F3N8 — CID 166495257

IUPAC6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2ncnc(N)c2-c2cn[nH]c2)cn1
InChIInChI=1S/C21H21F3N8/c1-31(2)11-17(13-3-5-16(6-4-13)21(22,23)24)32-10-15(9-30-32)19-18(14-7-28-29-8-14)20(25)27-12-26-19/h3-10,12,17H,11H2,1-2H3,(H,28,29)(H2,25,26,27)/t17-/m0/s1
InChIKeyIYPWLNLJFVVLTL-KRWDZBQOSA-N
MW442.45 g/mol
LogP3.48
Rot. Bonds6

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

6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 166495257) has the molecular formula C21H21F3N8 and a molecular weight of 442.45 g/mol. Its IUPAC name is 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID166495257
Molecular FormulaC21H21F3N8
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2ncnc(N)c2-c2cn[nH]c2)cn1
InChIInChI=1S/C21H21F3N8/c1-31(2)11-17(13-3-5-16(6-4-13)21(22,23)24)32-10-15(9-30-32)19-18(14-7-28-29-8-14)20(25)27-12-26-19/h3-10,12,17H,11H2,1-2H3,(H,28,29)(H2,25,26,27)/t17-/m0/s1
InChIKeyIYPWLNLJFVVLTL-KRWDZBQOSA-N
XLogP3.48
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 78094598
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 89442472
4-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-(4-chlorophenyl)pyridin-2-amine
CID 175541570
6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
CID 166495264
6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 71516559
5-(1-methylpyrazol-4-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-4-amine
CID 130317231
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87350428
4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91243543
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597389
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
CID 87350427
4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91503127

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 166495257) is 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is CN(C)C[C@@H](c1ccc(C(F)(F)F)cc1)n1cc(-c2ncnc(N)c2-c2cn[nH]c2)cn1.
What is the InChIKey of 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is IYPWLNLJFVVLTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F3N8/c1-31(2)11-17(13-3-5-16(6-4-13)21(22,23)24)32-10-15(9-30-32)19-18(14-7-28-29-8-14)20(25)27-12-26-19/h3-10,12,17H,11H2,1-2H3,(H,28,29)(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 442.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1R)-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 166495257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).