methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C29H31N7O3 — CID 155007526

IUPACmethyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCOCC4)c4ncccc34)nn12
InChIInChI=1S/C29H31N7O3/c1-33(19-21-7-4-3-5-8-21)25-17-24(32-36-26(29(37)38-2)18-31-28(25)36)23-20-35(27-22(23)9-6-10-30-27)12-11-34-13-15-39-16-14-34/h3-10,17-18,20H,11-16,19H2,1-2H3
InChIKeyPUGBKZUPQJQPID-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.50
Rot. Bonds8

About methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 155007526) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID155007526
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Namemethyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCOCC4)c4ncccc34)nn12
InChIInChI=1S/C29H31N7O3/c1-33(19-21-7-4-3-5-8-21)25-17-24(32-36-26(29(37)38-2)18-31-28(25)36)23-20-35(27-22(23)9-6-10-30-27)12-11-34-13-15-39-16-14-34/h3-10,17-18,20H,11-16,19H2,1-2H3
InChIKeyPUGBKZUPQJQPID-UHFFFAOYSA-N
XLogP3.50
TPSA90.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 155007526) is methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is COC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCOCC4)c4ncccc34)nn12.
What is the InChIKey of methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is PUGBKZUPQJQPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-33(19-21-7-4-3-5-8-21)25-17-24(32-36-26(29(37)38-2)18-31-28(25)36)23-20-35(27-22(23)9-6-10-30-27)12-11-34-13-15-39-16-14-34/h3-10,17-18,20H,11-16,19H2,1-2H3.
What are the key properties of methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[benzyl(methyl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 155007526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).