3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

C20H26N6O4S — CID 135217251

IUPAC3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(N)(=O)=O)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C20H26N6O4S/c1-12-9-16(25-8-7-15(11-25)24-31(21,27)28)20-22-13(2)19(26(20)23-12)14-5-6-17(29-3)18(10-14)30-4/h5-6,9-10,15,24H,7-8,11H2,1-4H3,(H2,21,27,28)/t15-/m1/s1
InChIKeyYJHAFINGLSRXJE-OAHLLOKOSA-N
MW446.53 g/mol
LogP1.40
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 135217251) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID135217251
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(N)(=O)=O)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C20H26N6O4S/c1-12-9-16(25-8-7-15(11-25)24-31(21,27)28)20-22-13(2)19(26(20)23-12)14-5-6-17(29-3)18(10-14)30-4/h5-6,9-10,15,24H,7-8,11H2,1-4H3,(H2,21,27,28)/t15-/m1/s1
InChIKeyYJHAFINGLSRXJE-OAHLLOKOSA-N
XLogP1.40
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (CID 135217251) is 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(N)(=O)=O)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is YJHAFINGLSRXJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-12-9-16(25-8-7-15(11-25)24-31(21,27)28)20-22-13(2)19(26(20)23-12)14-5-6-17(29-3)18(10-14)30-4/h5-6,9-10,15,24H,7-8,11H2,1-4H3,(H2,21,27,28)/t15-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 446.53 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(sulfamoylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 135217251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).