N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H30FN5O2S — CID 66690994

IUPACN-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Sc1cc(NCC(C)(C)O)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C28H30FN5O2S/c1-16-5-7-19(29)12-24(16)37-25-13-22(31-15-28(3,4)36)26-30-14-23(34(26)33-25)18-6-10-21(17(2)11-18)27(35)32-20-8-9-20/h5-7,10-14,20,31,36H,8-9,15H2,1-4H3,(H,32,35)
InChIKeyBSMHGSNIMCTWKT-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.38
Rot. Bonds8

About N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66690994) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66690994
Molecular FormulaC28H30FN5O2S
Molecular Weight519.65 g/mol
Exact Mass519.21
IUPAC NameN-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Sc1cc(NCC(C)(C)O)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
InChIInChI=1S/C28H30FN5O2S/c1-16-5-7-19(29)12-24(16)37-25-13-22(31-15-28(3,4)36)26-30-14-23(34(26)33-25)18-6-10-21(17(2)11-18)27(35)32-20-8-9-20/h5-7,10-14,20,31,36H,8-9,15H2,1-4H3,(H,32,35)
InChIKeyBSMHGSNIMCTWKT-UHFFFAOYSA-N
XLogP5.38
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66690994) is N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1ccc(F)cc1Sc1cc(NCC(C)(C)O)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.
What is the InChIKey of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is BSMHGSNIMCTWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-16-5-7-19(29)12-24(16)37-25-13-22(31-15-28(3,4)36)26-30-14-23(34(26)33-25)18-6-10-21(17(2)11-18)27(35)32-20-8-9-20/h5-7,10-14,20,31,36H,8-9,15H2,1-4H3,(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 519.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(5-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66690994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).