N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C33H35N5O3 — CID 162002961

IUPACN-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(CC1CC1)c1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1
InChIInChI=1S/C33H35N5O3/c39-31(17-21-1-2-21)25-7-3-23(4-8-25)28-18-29(34-19-22-13-15-41-16-14-22)32-35-20-30(38(32)37-28)24-5-9-26(10-6-24)33(40)36-27-11-12-27/h3-10,18,20-22,27,34H,1-2,11-17,19H2,(H,36,40)
InChIKeyYSLMXSDJDHAUTL-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.78
Rot. Bonds10

About N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 162002961) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID162002961
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC NameN-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(CC1CC1)c1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1
InChIInChI=1S/C33H35N5O3/c39-31(17-21-1-2-21)25-7-3-23(4-8-25)28-18-29(34-19-22-13-15-41-16-14-22)32-35-20-30(38(32)37-28)24-5-9-26(10-6-24)33(40)36-27-11-12-27/h3-10,18,20-22,27,34H,1-2,11-17,19H2,(H,36,40)
InChIKeyYSLMXSDJDHAUTL-UHFFFAOYSA-N
XLogP5.78
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 66603602
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66603863
4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-6-yl]-N,N-dimethylbenzamide
CID 66695772
N-cyclopropyl-4-[6-(3-hydroxyphenyl)-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66695638
N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66695604
N-cyclopropyl-4-[8-(2-methylpropylamino)-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66695708
N-cyclopropyl-4-[6-[4-(methylcarbamoylamino)phenyl]-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66691194
1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone
CID 159916034
2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone
CID 158191634
N-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66691598
4-[6-[cyclohexylmethyl(methyl)amino]-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 66615244
4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide
CID 118452767

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 162002961) is N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is O=C(CC1CC1)c1ccc(-c2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)cc4)n3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is YSLMXSDJDHAUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c39-31(17-21-1-2-21)25-7-3-23(4-8-25)28-18-29(34-19-22-13-15-41-16-14-22)32-35-20-30(38(32)37-28)24-5-9-26(10-6-24)33(40)36-27-11-12-27/h3-10,18,20-22,27,34H,1-2,11-17,19H2,(H,36,40).
What are the key properties of N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 549.68 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 162002961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).