4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

C19H20F3N9O4 — CID 69298165

IUPAC4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ncccn3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N9O2.C2HF3O2/c1-2-26-14-10(27-8-3-5-18)9-22-12(16-20-6-4-7-21-16)11(14)23-17(26)13-15(19)25-28-24-13;3-2(4,5)1(6)7/h4,6-7,9H,2-3,5,8,18H2,1H3,(H2,19,25);(H,6,7)
InChIKeyYSCWSIFLFWIFEM-UHFFFAOYSA-N
MW495.42 g/mol
LogP1.90
Rot. Bonds7

About 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 69298165) has the molecular formula C19H20F3N9O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID69298165
Molecular FormulaC19H20F3N9O4
Molecular Weight495.42 g/mol
Exact Mass495.16
IUPAC Name4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3ncccn3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N9O2.C2HF3O2/c1-2-26-14-10(27-8-3-5-18)9-22-12(16-20-6-4-7-21-16)11(14)23-17(26)13-15(19)25-28-24-13;3-2(4,5)1(6)7/h4,6-7,9H,2-3,5,8,18H2,1H3,(H2,19,25);(H,6,7)
InChIKeyYSCWSIFLFWIFEM-UHFFFAOYSA-N
XLogP1.90
TPSA193.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (CID 69298165) is 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3ncccn3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YSCWSIFLFWIFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O2.C2HF3O2/c1-2-26-14-10(27-8-3-5-18)9-22-12(16-20-6-4-7-21-16)11(14)23-17(26)13-15(19)25-28-24-13;3-2(4,5)1(6)7/h4,6-7,9H,2-3,5,8,18H2,1H3,(H2,19,25);(H,6,7).
What are the key properties of 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 495.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-aminopropoxy)-1-ethyl-4-pyrimidin-2-ylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69298165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).