N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine

C19H14ClFN8 — CID 121245094

IUPACN-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1
InChIInChI=1S/C19H14ClFN8/c1-10(27-19-17-18(24-8-23-17)25-9-26-19)13-6-15-22-7-14(20)29(15)28-16(13)11-3-2-4-12(21)5-11/h2-10H,1H3,(H2,23,24,25,26,27)/t10-/m0/s1
InChIKeyQYBBVLLYYCXQSX-JTQLQIEISA-N
MW408.83 g/mol
LogP4.03
Rot. Bonds4

About N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 121245094) has the molecular formula C19H14ClFN8 and a molecular weight of 408.83 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID121245094
Molecular FormulaC19H14ClFN8
Molecular Weight408.83 g/mol
Exact Mass408.10
IUPAC NameN-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1
InChIInChI=1S/C19H14ClFN8/c1-10(27-19-17-18(24-8-23-17)25-9-26-19)13-6-15-22-7-14(20)29(15)28-16(13)11-3-2-4-12(21)5-11/h2-10H,1H3,(H2,23,24,25,26,27)/t10-/m0/s1
InChIKeyQYBBVLLYYCXQSX-JTQLQIEISA-N
XLogP4.03
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine (CID 121245094) is N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is QYBBVLLYYCXQSX-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14ClFN8/c1-10(27-19-17-18(24-8-23-17)25-9-26-19)13-6-15-22-7-14(20)29(15)28-16(13)11-3-2-4-12(21)5-11/h2-10H,1H3,(H2,23,24,25,26,27)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 408.83 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 121245094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).