N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C27H27F5N8O2 — CID 117078249

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3ncc(F)c(-c4cc(F)cc(N5CCN(C)CC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F2N8.C2HF3O2/c1-16-29-17(2)35(32-16)21-6-4-20(5-7-21)30-25-28-15-23(27)24(31-25)18-12-19(26)14-22(13-18)34-10-8-33(3)9-11-34;3-2(4,5)1(6)7/h4-7,12-15H,8-11H2,1-3H3,(H,28,30,31);(H,6,7)
InChIKeyMXIGYXPVZUYXKR-UHFFFAOYSA-N
MW590.56 g/mol
LogP4.75
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078249) has the molecular formula C27H27F5N8O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078249
Molecular FormulaC27H27F5N8O2
Molecular Weight590.56 g/mol
Exact Mass590.22
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3ncc(F)c(-c4cc(F)cc(N5CCN(C)CC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F2N8.C2HF3O2/c1-16-29-17(2)35(32-16)21-6-4-20(5-7-21)30-25-28-15-23(27)24(31-25)18-12-19(26)14-22(13-18)34-10-8-33(3)9-11-34;3-2(4,5)1(6)7/h4-7,12-15H,8-11H2,1-3H3,(H,28,30,31);(H,6,7)
InChIKeyMXIGYXPVZUYXKR-UHFFFAOYSA-N
XLogP4.75
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078249) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3ncc(F)c(-c4cc(F)cc(N5CCN(C)CC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MXIGYXPVZUYXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8.C2HF3O2/c1-16-29-17(2)35(32-16)21-6-4-20(5-7-21)30-25-28-15-23(27)24(31-25)18-12-19(26)14-22(13-18)34-10-8-33(3)9-11-34;3-2(4,5)1(6)7/h4-7,12-15H,8-11H2,1-3H3,(H,28,30,31);(H,6,7).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 590.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-5-fluoro-4-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).