methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate

C26H27N7O5 — CID 86682750

IUPACmethyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)C2)cc1
InChIInChI=1S/C26H27N7O5/c1-36-20-8-9-21(30-25(20)37-2)29-19-14-22(31-33-13-11-27-23(19)33)32-12-10-18(15-32)28-24(34)16-4-6-17(7-5-16)26(35)38-3/h4-9,11,13-14,18H,10,12,15H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyDXSCOJAELQGPHV-UHFFFAOYSA-N
MW517.55 g/mol
LogP2.68
Rot. Bonds8

About methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate

methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate (PubChem CID 86682750) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate
PubChem CID86682750
Molecular FormulaC26H27N7O5
Molecular Weight517.55 g/mol
Exact Mass517.21
IUPAC Namemethyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCN(c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)C2)cc1
InChIInChI=1S/C26H27N7O5/c1-36-20-8-9-21(30-25(20)37-2)29-19-14-22(31-33-13-11-27-23(19)33)32-12-10-18(15-32)28-24(34)16-4-6-17(7-5-16)26(35)38-3/h4-9,11,13-14,18H,10,12,15H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyDXSCOJAELQGPHV-UHFFFAOYSA-N
XLogP2.68
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 71526533
4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
CID 71074272
tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
CID 71074252
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144613
4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid;methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoate
CID 159773319
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91904890
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
3,4-dimethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzamide
CID 90621378
N-[1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 53185597
potassium;4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid;hydride
CID 173490955
fluorobenzene;4-hydroxy-N-[(3S)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]benzamide
CID 144738246

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate (CID 86682750) is methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC2CCN(c3cc(Nc4ccc(OC)c(OC)n4)c4nccn4n3)C2)cc1.
What is the InChIKey of methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate?
The InChIKey is DXSCOJAELQGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-36-20-8-9-21(30-25(20)37-2)29-19-14-22(31-33-13-11-27-23(19)33)32-12-10-18(15-32)28-24(34)16-4-6-17(7-5-16)26(35)38-3/h4-9,11,13-14,18H,10,12,15H2,1-3H3,(H,28,34)(H,29,30).
What are the key properties of methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate?
methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate has a molecular weight of 517.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 86682750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).