9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid

C20H14F6N6O3 — CID 44535903

IUPAC9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c(Nc3ccncc3)nc(-c3ccc(OC(F)(F)F)cc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13F3N6O.C2HF3O2/c1-27-10-23-14-16(24-12-6-8-22-9-7-12)25-15(26-17(14)27)11-2-4-13(5-3-11)28-18(19,20)21;3-2(4,5)1(6)7/h2-10H,1H3,(H,22,24,25,26);(H,6,7)
InChIKeyOHZXOTGOTGXVHU-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.70
Rot. Bonds4

About 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid

9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535903) has the molecular formula C20H14F6N6O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID44535903
Molecular FormulaC20H14F6N6O3
Molecular Weight500.36 g/mol
Exact Mass500.10
IUPAC Name9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c(Nc3ccncc3)nc(-c3ccc(OC(F)(F)F)cc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13F3N6O.C2HF3O2/c1-27-10-23-14-16(24-12-6-8-22-9-7-12)25-15(26-17(14)27)11-2-4-13(5-3-11)28-18(19,20)21;3-2(4,5)1(6)7/h2-10H,1H3,(H,22,24,25,26);(H,6,7)
InChIKeyOHZXOTGOTGXVHU-UHFFFAOYSA-N
XLogP4.70
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid (CID 44535903) is 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid is Cn1cnc2c(Nc3ccncc3)nc(-c3ccc(OC(F)(F)F)cc3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OHZXOTGOTGXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O.C2HF3O2/c1-27-10-23-14-16(24-12-6-8-22-9-7-12)25-15(26-17(14)27)11-2-4-13(5-3-11)28-18(19,20)21;3-2(4,5)1(6)7/h2-10H,1H3,(H,22,24,25,26);(H,6,7).
What are the key properties of 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid?
9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 500.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-pyridin-4-yl-2-[4-(trifluoromethoxy)phenyl]purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).