1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine

C28H39FN6O2 — CID 167206702

IUPAC1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCOCCCCOCCCCN1CC2(CCN(c3nc(-c4ccccc4F)c4c(N)nccn34)CC2)C1
InChIInChI=1S/C28H39FN6O2/c1-36-17-6-7-19-37-18-5-4-13-33-20-28(21-33)10-14-34(15-11-28)27-32-24(22-8-2-3-9-23(22)29)25-26(30)31-12-16-35(25)27/h2-3,8-9,12,16H,4-7,10-11,13-15,17-21H2,1H3,(H2,30,31)
InChIKeyAZUHMNFCZYNQDL-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.24
Rot. Bonds12

About 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine

1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 167206702) has the molecular formula C28H39FN6O2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID167206702
Molecular FormulaC28H39FN6O2
Molecular Weight510.66 g/mol
Exact Mass510.31
IUPAC Name1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCOCCCCOCCCCN1CC2(CCN(c3nc(-c4ccccc4F)c4c(N)nccn34)CC2)C1
InChIInChI=1S/C28H39FN6O2/c1-36-17-6-7-19-37-18-5-4-13-33-20-28(21-33)10-14-34(15-11-28)27-32-24(22-8-2-3-9-23(22)29)25-26(30)31-12-16-35(25)27/h2-3,8-9,12,16H,4-7,10-11,13-15,17-21H2,1H3,(H2,30,31)
InChIKeyAZUHMNFCZYNQDL-UHFFFAOYSA-N
XLogP4.24
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.24
H-Bond Donors ≤ 51
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 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine (CID 167206702) is 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine is COCCCCOCCCCN1CC2(CCN(c3nc(-c4ccccc4F)c4c(N)nccn34)CC2)C1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is AZUHMNFCZYNQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O2/c1-36-17-6-7-19-37-18-5-4-13-33-20-28(21-33)10-14-34(15-11-28)27-32-24(22-8-2-3-9-23(22)29)25-26(30)31-12-16-35(25)27/h2-3,8-9,12,16H,4-7,10-11,13-15,17-21H2,1H3,(H2,30,31).
What are the key properties of 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine?
1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 510.66 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-[4-(4-methoxybutoxy)butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 167206702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).