5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H23F3N8O3 — CID 155569475

IUPAC5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N8O.C2HF3O2/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20;3-2(4,5)1(6)7/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25);(H,6,7)
InChIKeyORUMXCZZWBCZOK-UHFFFAOYSA-N
MW492.46 g/mol
LogP2.07
Rot. Bonds4

About 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 155569475) has the molecular formula C21H23F3N8O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID155569475
Molecular FormulaC21H23F3N8O3
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Name5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N8O.C2HF3O2/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20;3-2(4,5)1(6)7/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25);(H,6,7)
InChIKeyORUMXCZZWBCZOK-UHFFFAOYSA-N
XLogP2.07
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 155569475) is 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is ORUMXCZZWBCZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O.C2HF3O2/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20;3-2(4,5)1(6)7/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25);(H,6,7).
What are the key properties of 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155569475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).