N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

C24H26FN7S2 — CID 126690071

IUPACN-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(N3CC4C[C@H]3CN4SC)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN7S2/c1-4-19-23(29(2)24-27-20(14-34-24)15-5-7-16(25)8-6-15)32-21(26-19)9-10-22(28-32)30-12-18-11-17(30)13-31(18)33-3/h5-10,14,17-18H,4,11-13H2,1-3H3/t17-,18?/m0/s1
InChIKeyXFVVBPWBYPPUAY-ZENAZSQFSA-N
MW495.65 g/mol
LogP4.86
Rot. Bonds6

About N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine

N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 126690071) has the molecular formula C24H26FN7S2 and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
PubChem CID126690071
Molecular FormulaC24H26FN7S2
Molecular Weight495.65 g/mol
Exact Mass495.17
IUPAC NameN-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2ccc(N3CC4C[C@H]3CN4SC)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN7S2/c1-4-19-23(29(2)24-27-20(14-34-24)15-5-7-16(25)8-6-15)32-21(26-19)9-10-22(28-32)30-12-18-11-17(30)13-31(18)33-3/h5-10,14,17-18H,4,11-13H2,1-3H3/t17-,18?/m0/s1
InChIKeyXFVVBPWBYPPUAY-ZENAZSQFSA-N
XLogP4.86
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 126690071) is N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2ccc(N3CC4C[C@H]3CN4SC)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is XFVVBPWBYPPUAY-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H26FN7S2/c1-4-19-23(29(2)24-27-20(14-34-24)15-5-7-16(25)8-6-15)32-21(26-19)9-10-22(28-32)30-12-18-11-17(30)13-31(18)33-3/h5-10,14,17-18H,4,11-13H2,1-3H3/t17-,18?/m0/s1.
What are the key properties of N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 495.65 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 126690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).