4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide

C27H29N7O4 — CID 78098457

IUPAC4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCC4CCNC(=O)C4)cc3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H29N7O4/c1-37-22-7-8-23(32-27(22)38-2)31-21-16-20(33-34-14-13-29-25(21)34)18-3-5-19(6-4-18)26(36)30-12-10-17-9-11-28-24(35)15-17/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,28,35)(H,30,36)(H,31,32)
InChIKeyJPAJYFYFDIXNKP-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.20
Rot. Bonds9

About 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide

4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide (PubChem CID 78098457) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide
PubChem CID78098457
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCC4CCNC(=O)C4)cc3)nn3ccnc23)nc1OC
InChIInChI=1S/C27H29N7O4/c1-37-22-7-8-23(32-27(22)38-2)31-21-16-20(33-34-14-13-29-25(21)34)18-3-5-19(6-4-18)26(36)30-12-10-17-9-11-28-24(35)15-17/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,28,35)(H,30,36)(H,31,32)
InChIKeyJPAJYFYFDIXNKP-UHFFFAOYSA-N
XLogP3.20
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide (CID 78098457) is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCC4CCNC(=O)C4)cc3)nn3ccnc23)nc1OC.
What is the InChIKey of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide?
The InChIKey is JPAJYFYFDIXNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-37-22-7-8-23(32-27(22)38-2)31-21-16-20(33-34-14-13-29-25(21)34)18-3-5-19(6-4-18)26(36)30-12-10-17-9-11-28-24(35)15-17/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,28,35)(H,30,36)(H,31,32).
What are the key properties of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide?
4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide has a molecular weight of 515.57 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(2-oxopiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 78098457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).