(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C26H27FN10 — CID 155795194

IUPAC(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILES[2H]C1([2H])CN(c2ncc([C@](C)(N)c3ccc(F)cc3)cn2)CC([2H])([2H])N1c1ncnn2cc(-c3cnn(C([2H])([2H])[2H])c3)cc12
InChIInChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m1/s1/i2D3,7D2,8D2
InChIKeyDWYRIWUZIJHQKQ-GJXNSRBLSA-N
MW505.61 g/mol
LogP2.61
Rot. Bonds6

About (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 155795194) has the molecular formula C26H27FN10 and a molecular weight of 505.61 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID155795194
Molecular FormulaC26H27FN10
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Name(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILES[2H]C1([2H])CN(c2ncc([C@](C)(N)c3ccc(F)cc3)cn2)CC([2H])([2H])N1c1ncnn2cc(-c3cnn(C([2H])([2H])[2H])c3)cc12
InChIInChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m1/s1/i2D3,7D2,8D2
InChIKeyDWYRIWUZIJHQKQ-GJXNSRBLSA-N
XLogP2.61
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine with MolForge

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Related Compounds

1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 155795212
(1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 159187971
(1S)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 155795252
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 167607209
(1S)-2,2,2-trideuterio-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 155795195
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
CID 118032897
(1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
CID 118032870
4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032872
(2S)-1-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
CID 155205317
(1S)-1-(4-fluorophenyl)-N,N-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 169490957
(3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
CID 155190278
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 118032912

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 155795194) is (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is [2H]C1([2H])CN(c2ncc([C@](C)(N)c3ccc(F)cc3)cn2)CC([2H])([2H])N1c1ncnn2cc(-c3cnn(C([2H])([2H])[2H])c3)cc12.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is DWYRIWUZIJHQKQ-GJXNSRBLSA-N. The full InChI is InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m1/s1/i2D3,7D2,8D2.
What are the key properties of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 505.61 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 155795194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).