tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide

C110H127N21O16S4 — CID 159545214

IUPACtris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
SMILESC=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H34N6O4S.3C27H31N5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;3*1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;3*6-11,14-15,21,30H,12-13,16H2,1-5H3/t23-;3*21-/m1111/s1
InChIKeyMESGZDWROORASO-NUKXRELHSA-N
MW2127.62 g/mol
LogP16.22
Rot. Bonds30

About tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide

tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide (PubChem CID 159545214) has the molecular formula C110H127N21O16S4 and a molecular weight of 2127.62 g/mol. Its IUPAC name is tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Nametris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
PubChem CID159545214
Molecular FormulaC110H127N21O16S4
Molecular Weight2127.62 g/mol
Exact Mass2125.87
IUPAC Nametris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
SMILESC=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H34N6O4S.3C27H31N5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;3*1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;3*6-11,14-15,21,30H,12-13,16H2,1-5H3/t23-;3*21-/m1111/s1
InChIKeyMESGZDWROORASO-NUKXRELHSA-N
XLogP16.22
TPSA404.27 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.62
LogP ≤ 516.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide with MolForge

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Related Compounds

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 135217198
4-cyano-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 135217199
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 135217236
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 135217250
N-[4-[[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 135217197
6-N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 172462595
N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 142400830
2-[[4-[8-[(3R)-3-[(4-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]methyl]-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 154940356
8-(3,3-difluoropyrrolidin-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazine;(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-ol;3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-pyrrolidin-1-ylimidazo[1,2-b]pyridazine;3-(3,4-dimethoxyphenyl)-8-[(3R)-3-fluoropyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazine
CID 161615472
1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine
CID 135217483
3-[4-[8-[(3R)-3-[(4-cyanophenyl)sulfonylamino]pyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenoxy]-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperidin-3-yl]propanamide
CID 142400731
N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 142400748

Frequently Asked Questions

What is the IUPAC name of tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
The IUPAC name of tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide (CID 159545214) is tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide.
What is the SMILES notation for tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
The canonical SMILES for tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide is C=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
The InChIKey is MESGZDWROORASO-NUKXRELHSA-N. The full InChI is InChI=1S/C29H34N6O4S.3C27H31N5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;3*1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;3*6-11,14-15,21,30H,12-13,16H2,1-5H3/t23-;3*21-/m1111/s1.
What are the key properties of tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide has a molecular weight of 2127.62 g/mol, XLogP of 16.22, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 159545214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).