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

C28H36N6O2 — CID 66695602

IUPAC4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H36N6O2/c1-18-14-20(6-9-23(18)28(35)32-22-7-8-22)25-17-30-27-24(29-16-19-10-12-36-13-11-19)15-26(33-34(25)27)31-21-4-2-3-5-21/h6,9,14-15,17,19,21-22,29H,2-5,7-8,10-13,16H2,1H3,(H,31,33)(H,32,35)
InChIKeyYASSOMRGUUCVBI-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.79
Rot. Bonds8

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

4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 66695602) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID66695602
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H36N6O2/c1-18-14-20(6-9-23(18)28(35)32-22-7-8-22)25-17-30-27-24(29-16-19-10-12-36-13-11-19)15-26(33-34(25)27)31-21-4-2-3-5-21/h6,9,14-15,17,19,21-22,29H,2-5,7-8,10-13,16H2,1H3,(H,31,33)(H,32,35)
InChIKeyYASSOMRGUUCVBI-UHFFFAOYSA-N
XLogP4.79
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 66695602) is 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is YASSOMRGUUCVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-18-14-20(6-9-23(18)28(35)32-22-7-8-22)25-17-30-27-24(29-16-19-10-12-36-13-11-19)15-26(33-34(25)27)31-21-4-2-3-5-21/h6,9,14-15,17,19,21-22,29H,2-5,7-8,10-13,16H2,1H3,(H,31,33)(H,32,35).
What are the key properties of 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 488.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 66695602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).