methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate

C27H29N5O3 — CID 67982776

IUPACmethyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)cc1
InChIInChI=1S/C27H29N5O3/c1-17-6-9-20(14-21(17)30-26(34)27(2,3)4)22-16-32-24(29-22)13-12-23(31-32)28-15-18-7-10-19(11-8-18)25(33)35-5/h6-14,16H,15H2,1-5H3,(H,28,31)(H,30,34)
InChIKeyULFYDBKHIDVRGB-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.09
Rot. Bonds6

About methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate

methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate (PubChem CID 67982776) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate
PubChem CID67982776
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Namemethyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)cc1
InChIInChI=1S/C27H29N5O3/c1-17-6-9-20(14-21(17)30-26(34)27(2,3)4)22-16-32-24(29-22)13-12-23(31-32)28-15-18-7-10-19(11-8-18)25(33)35-5/h6-14,16H,15H2,1-5H3,(H,28,31)(H,30,34)
InChIKeyULFYDBKHIDVRGB-UHFFFAOYSA-N
XLogP5.09
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate (CID 67982776) is methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)cc1.
What is the InChIKey of methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate?
The InChIKey is ULFYDBKHIDVRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-6-9-20(14-21(17)30-26(34)27(2,3)4)22-16-32-24(29-22)13-12-23(31-32)28-15-18-7-10-19(11-8-18)25(33)35-5/h6-14,16H,15H2,1-5H3,(H,28,31)(H,30,34).
What are the key properties of methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate?
methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate has a molecular weight of 471.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzoate is sourced from PubChem (CID 67982776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).