N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C22H27N5O4S — CID 66691627

IUPACN-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(S(C)(=O)=O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C22H27N5O4S/c1-13-9-14(5-8-16(13)21(28)25-15-6-7-15)18-11-23-20-17(24-12-22(2,3)29)10-19(26-27(18)20)32(4,30)31/h5,8-11,15,24,29H,6-7,12H2,1-4H3,(H,25,28)
InChIKeyHVBRXLWSWOPZJG-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.18
Rot. Bonds7

About N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66691627) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66691627
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(S(C)(=O)=O)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C22H27N5O4S/c1-13-9-14(5-8-16(13)21(28)25-15-6-7-15)18-11-23-20-17(24-12-22(2,3)29)10-19(26-27(18)20)32(4,30)31/h5,8-11,15,24,29H,6-7,12H2,1-4H3,(H,25,28)
InChIKeyHVBRXLWSWOPZJG-UHFFFAOYSA-N
XLogP2.18
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66691627) is N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(S(C)(=O)=O)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is HVBRXLWSWOPZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-9-14(5-8-16(13)21(28)25-15-6-7-15)18-11-23-20-17(24-12-22(2,3)29)10-19(26-27(18)20)32(4,30)31/h5,8-11,15,24,29H,6-7,12H2,1-4H3,(H,25,28).
What are the key properties of N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 457.56 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-methylsulfonylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66691627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).