6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine

C17H19N9 — CID 163344989

IUPAC6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine
SMILESCn1cnc2ncnc(N3CCCN(c4ccc5nccn5n4)CC3)c21
InChIInChI=1S/C17H19N9/c1-23-12-21-16-15(23)17(20-11-19-16)25-7-2-6-24(9-10-25)14-4-3-13-18-5-8-26(13)22-14/h3-5,8,11-12H,2,6-7,9-10H2,1H3
InChIKeyXXJWTHGGXMOBML-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.12
Rot. Bonds2

About 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine

6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine (PubChem CID 163344989) has the molecular formula C17H19N9 and a molecular weight of 349.40 g/mol. Its IUPAC name is 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine.

Molecular Properties

Compound Name6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine
PubChem CID163344989
Molecular FormulaC17H19N9
Molecular Weight349.40 g/mol
Exact Mass349.18
IUPAC Name6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine
SMILESCn1cnc2ncnc(N3CCCN(c4ccc5nccn5n4)CC3)c21
InChIInChI=1S/C17H19N9/c1-23-12-21-16-15(23)17(20-11-19-16)25-7-2-6-24(9-10-25)14-4-3-13-18-5-8-26(13)22-14/h3-5,8,11-12H,2,6-7,9-10H2,1H3
InChIKeyXXJWTHGGXMOBML-UHFFFAOYSA-N
XLogP1.12
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine?
The IUPAC name of 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine (CID 163344989) is 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine.
What is the SMILES notation for 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine?
The canonical SMILES for 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine is Cn1cnc2ncnc(N3CCCN(c4ccc5nccn5n4)CC3)c21.
What is the InChIKey of 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine?
The InChIKey is XXJWTHGGXMOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9/c1-23-12-21-16-15(23)17(20-11-19-16)25-7-2-6-24(9-10-25)14-4-3-13-18-5-8-26(13)22-14/h3-5,8,11-12H,2,6-7,9-10H2,1H3.
What are the key properties of 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine?
6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine has a molecular weight of 349.40 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-imidazo[1,2-b]pyridazin-6-yl-1,4-diazepan-1-yl)-7-methylpurine is sourced from PubChem (CID 163344989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).