4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid

C26H27N7O5 — CID 71526446

IUPAC4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC
InChIInChI=1S/C26H27N7O5/c1-37-20-9-10-21(30-25(20)38-2)29-19-14-22(31-33-13-11-27-23(19)33)32-12-3-4-17(15-32)24(34)28-18-7-5-16(6-8-18)26(35)36/h5-11,13-14,17H,3-4,12,15H2,1-2H3,(H,28,34)(H,29,30)(H,35,36)
InChIKeyNZDYZXBEQSLTOT-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.44
Rot. Bonds8

About 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid

4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid (PubChem CID 71526446) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid
PubChem CID71526446
Molecular FormulaC26H27N7O5
Molecular Weight517.55 g/mol
Exact Mass517.21
IUPAC Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC
InChIInChI=1S/C26H27N7O5/c1-37-20-9-10-21(30-25(20)38-2)29-19-14-22(31-33-13-11-27-23(19)33)32-12-3-4-17(15-32)24(34)28-18-7-5-16(6-8-18)26(35)36/h5-11,13-14,17H,3-4,12,15H2,1-2H3,(H,28,34)(H,29,30)(H,35,36)
InChIKeyNZDYZXBEQSLTOT-UHFFFAOYSA-N
XLogP3.44
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid (CID 71526446) is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid is COc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nn3ccnc23)nc1OC.
What is the InChIKey of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid?
The InChIKey is NZDYZXBEQSLTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-37-20-9-10-21(30-25(20)38-2)29-19-14-22(31-33-13-11-27-23(19)33)32-12-3-4-17(15-32)24(34)28-18-7-5-16(6-8-18)26(35)36/h5-11,13-14,17H,3-4,12,15H2,1-2H3,(H,28,34)(H,29,30)(H,35,36).
What are the key properties of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid?
4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid has a molecular weight of 517.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71526446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).