2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

C20H15F3N6O4 — CID 44535899

IUPAC2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14N6O2.C2HF3O2/c1-24-9-20-15-17(21-12-4-6-19-7-5-12)22-16(23-18(15)24)11-2-3-13-14(8-11)26-10-25-13;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,19,21,22,23);(H,6,7)
InChIKeyIPJFQXRAWNBCKM-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.53
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535899) has the molecular formula C20H15F3N6O4 and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID44535899
Molecular FormulaC20H15F3N6O4
Molecular Weight460.37 g/mol
Exact Mass460.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H14N6O2.C2HF3O2/c1-24-9-20-15-17(21-12-4-6-19-7-5-12)22-16(23-18(15)24)11-2-3-13-14(8-11)26-10-25-13;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,19,21,22,23);(H,6,7)
InChIKeyIPJFQXRAWNBCKM-UHFFFAOYSA-N
XLogP3.53
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 44535899) is 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is Cn1cnc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IPJFQXRAWNBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2.C2HF3O2/c1-24-9-20-15-17(21-12-4-6-19-7-5-12)22-16(23-18(15)24)11-2-3-13-14(8-11)26-10-25-13;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,19,21,22,23);(H,6,7).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 460.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).