2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride

C23H42Cl2N6O2 — CID 164855564

IUPAC2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride
SMILESCCCCc1nc2c(N)nnc(OC(C)C)c2n1CCCCCCNC1CCOCC1.Cl.Cl
InChIInChI=1S/C23H40N6O2.2ClH/c1-4-5-10-19-26-20-21(23(31-17(2)3)28-27-22(20)24)29(19)14-9-7-6-8-13-25-18-11-15-30-16-12-18;;/h17-18,25H,4-16H2,1-3H3,(H2,24,27);2*1H
InChIKeyREXMXIFHXYGABT-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.71
Rot. Bonds13

About 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride

2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride (PubChem CID 164855564) has the molecular formula C23H42Cl2N6O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride.

Molecular Properties

Compound Name2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride
PubChem CID164855564
Molecular FormulaC23H42Cl2N6O2
Molecular Weight505.54 g/mol
Exact Mass504.27
IUPAC Name2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride
SMILESCCCCc1nc2c(N)nnc(OC(C)C)c2n1CCCCCCNC1CCOCC1.Cl.Cl
InChIInChI=1S/C23H40N6O2.2ClH/c1-4-5-10-19-26-20-21(23(31-17(2)3)28-27-22(20)24)29(19)14-9-7-6-8-13-25-18-11-15-30-16-12-18;;/h17-18,25H,4-16H2,1-3H3,(H2,24,27);2*1H
InChIKeyREXMXIFHXYGABT-UHFFFAOYSA-N
XLogP4.71
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride?
The IUPAC name of 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride (CID 164855564) is 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride.
What is the SMILES notation for 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride?
The canonical SMILES for 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride is CCCCc1nc2c(N)nnc(OC(C)C)c2n1CCCCCCNC1CCOCC1.Cl.Cl.
What is the InChIKey of 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride?
The InChIKey is REXMXIFHXYGABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2.2ClH/c1-4-5-10-19-26-20-21(23(31-17(2)3)28-27-22(20)24)29(19)14-9-7-6-8-13-25-18-11-15-30-16-12-18;;/h17-18,25H,4-16H2,1-3H3,(H2,24,27);2*1H.
What are the key properties of 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride?
2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride has a molecular weight of 505.54 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride is sourced from PubChem (CID 164855564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).