4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C27H34F3N7O3 — CID 44524648

IUPAC4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCN(CC3CCN(C)CC3)CC2)nc1Oc1ccc(-n2ccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N7O.C2HF3O2/c1-20-17-27-25(31-15-13-30(14-16-31)18-21-7-10-29(2)11-8-21)28-24(20)33-23-5-3-22(4-6-23)32-12-9-26-19-32;3-2(4,5)1(6)7/h3-6,9,12,17,19,21H,7-8,10-11,13-16,18H2,1-2H3;(H,6,7)
InChIKeyMVKHYXVYLISHAY-UHFFFAOYSA-N
MW561.61 g/mol
LogP3.86
Rot. Bonds6

About 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 44524648) has the molecular formula C27H34F3N7O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID44524648
Molecular FormulaC27H34F3N7O3
Molecular Weight561.61 g/mol
Exact Mass561.27
IUPAC Name4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCN(CC3CCN(C)CC3)CC2)nc1Oc1ccc(-n2ccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N7O.C2HF3O2/c1-20-17-27-25(31-15-13-30(14-16-31)18-21-7-10-29(2)11-8-21)28-24(20)33-23-5-3-22(4-6-23)32-12-9-26-19-32;3-2(4,5)1(6)7/h3-6,9,12,17,19,21H,7-8,10-11,13-16,18H2,1-2H3;(H,6,7)
InChIKeyMVKHYXVYLISHAY-UHFFFAOYSA-N
XLogP3.86
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 44524648) is 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCN(CC3CCN(C)CC3)CC2)nc1Oc1ccc(-n2ccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is MVKHYXVYLISHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O.C2HF3O2/c1-20-17-27-25(31-15-13-30(14-16-31)18-21-7-10-29(2)11-8-21)28-24(20)33-23-5-3-22(4-6-23)32-12-9-26-19-32;3-2(4,5)1(6)7/h3-6,9,12,17,19,21H,7-8,10-11,13-16,18H2,1-2H3;(H,6,7).
What are the key properties of 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 561.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-ylphenoxy)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).