4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide

C35H36N6O3 — CID 90656048

IUPAC4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
InChIInChI=1S/C35H36N6O3/c1-23-28(6-5-7-29(23)38-33(42)24-8-12-26(13-9-24)35(2,3)4)30-22-31(32-36-16-17-41(32)39-30)37-27-14-10-25(11-15-27)34(43)40-18-20-44-21-19-40/h5-17,22,37H,18-21H2,1-4H3,(H,38,42)
InChIKeyKZGKYJCNGMYRGD-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.47
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide (PubChem CID 90656048) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide
PubChem CID90656048
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
InChIInChI=1S/C35H36N6O3/c1-23-28(6-5-7-29(23)38-33(42)24-8-12-26(13-9-24)35(2,3)4)30-22-31(32-36-16-17-41(32)39-30)37-27-14-10-25(11-15-27)34(43)40-18-20-44-21-19-40/h5-17,22,37H,18-21H2,1-4H3,(H,38,42)
InChIKeyKZGKYJCNGMYRGD-UHFFFAOYSA-N
XLogP6.47
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide (CID 90656048) is 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide?
The InChIKey is KZGKYJCNGMYRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-23-28(6-5-7-29(23)38-33(42)24-8-12-26(13-9-24)35(2,3)4)30-22-31(32-36-16-17-41(32)39-30)37-27-14-10-25(11-15-27)34(43)40-18-20-44-21-19-40/h5-17,22,37H,18-21H2,1-4H3,(H,38,42).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide has a molecular weight of 588.71 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-b]pyridazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 90656048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).