1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea

C24H32N6O3 — CID 135217205

IUPAC1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C24H32N6O3/c1-14(2)25-24(31)27-18-9-10-29(13-18)19-11-15(3)28-30-22(16(4)26-23(19)30)17-7-8-20(32-5)21(12-17)33-6/h7-8,11-12,14,18H,9-10,13H2,1-6H3,(H2,25,27,31)/t18-/m1/s1
InChIKeyAQLVPZIASAVNOI-GOSISDBHSA-N
MW452.56 g/mol
LogP3.32
Rot. Bonds6

About 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea

1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 135217205) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID135217205
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C24H32N6O3/c1-14(2)25-24(31)27-18-9-10-29(13-18)19-11-15(3)28-30-22(16(4)26-23(19)30)17-7-8-20(32-5)21(12-17)33-6/h7-8,11-12,14,18H,9-10,13H2,1-6H3,(H2,25,27,31)/t18-/m1/s1
InChIKeyAQLVPZIASAVNOI-GOSISDBHSA-N
XLogP3.32
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 9884878
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
1-isopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905343
2-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]ethyl-diethyl-amine
CID 9550178
6-Chloro-3-(3,4-Dimethoxyphenyl)-2-Methylimidazo[1,2-B]pyridazin-8-Amine
CID 91757958
N,N-diethyl-2-[2-(4-methoxyphenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]acetamide
CID 44197007
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 16010752
3-chloro-N-cyclohexyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113884

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea (CID 135217205) is 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is AQLVPZIASAVNOI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-14(2)25-24(31)27-18-9-10-29(13-18)19-11-15(3)28-30-22(16(4)26-23(19)30)17-7-8-20(32-5)21(12-17)33-6/h7-8,11-12,14,18H,9-10,13H2,1-6H3,(H2,25,27,31)/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 452.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 135217205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).