1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide

C27H26N8O5 — CID 71526445

IUPAC1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
SMILESCOc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)C3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H26N8O5/c1-39-20-7-8-21(31-27(20)40-2)30-19-13-22(33-35-11-9-28-23(19)35)34-10-3-4-15(14-34)24(36)29-16-5-6-17-18(12-16)26(38)32-25(17)37/h5-9,11-13,15H,3-4,10,14H2,1-2H3,(H,29,36)(H,30,31)(H,32,37,38)
InChIKeySRWYAYNQBIGBRH-UHFFFAOYSA-N
MW542.56 g/mol
LogP2.62
Rot. Bonds7

About 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide

1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide (PubChem CID 71526445) has the molecular formula C27H26N8O5 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
PubChem CID71526445
Molecular FormulaC27H26N8O5
Molecular Weight542.56 g/mol
Exact Mass542.20
IUPAC Name1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
SMILESCOc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)C3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H26N8O5/c1-39-20-7-8-21(31-27(20)40-2)30-19-13-22(33-35-11-9-28-23(19)35)34-10-3-4-15(14-34)24(36)29-16-5-6-17-18(12-16)26(38)32-25(17)37/h5-9,11-13,15H,3-4,10,14H2,1-2H3,(H,29,36)(H,30,31)(H,32,37,38)
InChIKeySRWYAYNQBIGBRH-UHFFFAOYSA-N
XLogP2.62
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide (CID 71526445) is 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide is COc1ccc(Nc2cc(N3CCCC(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)C3)nn3ccnc23)nc1OC.
What is the InChIKey of 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?
The InChIKey is SRWYAYNQBIGBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O5/c1-39-20-7-8-21(31-27(20)40-2)30-19-13-22(33-35-11-9-28-23(19)35)34-10-3-4-15(14-34)24(36)29-16-5-6-17-18(12-16)26(38)32-25(17)37/h5-9,11-13,15H,3-4,10,14H2,1-2H3,(H,29,36)(H,30,31)(H,32,37,38).
What are the key properties of 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?
1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 71526445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).