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

C25H20F3N7O2 — CID 117077984

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cncc5ccccc45)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N7.C2HF3O2/c1-15-26-16(2)30(29-15)19-9-7-18(8-10-19)27-23-25-12-11-22(28-23)21-14-24-13-17-5-3-4-6-20(17)21;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,25,27,28);(H,6,7)
InChIKeyIRJHNZUQLBVRRU-UHFFFAOYSA-N
MW507.48 g/mol
LogP5.27
Rot. Bonds4

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

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077984) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117077984
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cncc5ccccc45)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N7.C2HF3O2/c1-15-26-16(2)30(29-15)19-9-7-18(8-10-19)27-23-25-12-11-22(28-23)21-14-24-13-17-5-3-4-6-20(17)21;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,25,27,28);(H,6,7)
InChIKeyIRJHNZUQLBVRRU-UHFFFAOYSA-N
XLogP5.27
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117077984) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-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]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cncc5ccccc45)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]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IRJHNZUQLBVRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7.C2HF3O2/c1-15-26-16(2)30(29-15)19-9-7-18(8-10-19)27-23-25-12-11-22(28-23)21-14-24-13-17-5-3-4-6-20(17)21;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,25,27,28);(H,6,7).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 507.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).