6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine

C28H33N7O2S — CID 169422741

IUPAC6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
SMILESNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C28H33N7O2S/c29-21-8-10-23(11-9-21)32-27-18-25(28-30-19-26(35(28)33-27)20-6-2-1-3-7-20)31-22-12-14-24(15-13-22)38(36,37)34-16-4-5-17-34/h1-3,6-7,12-15,18-19,21,23,31H,4-5,8-11,16-17,29H2,(H,32,33)
InChIKeyIOMVZMIXBDMKIE-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.61
Rot. Bonds7

About 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine

6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine (PubChem CID 169422741) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine.

Molecular Properties

Compound Name6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
PubChem CID169422741
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
SMILESNC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C28H33N7O2S/c29-21-8-10-23(11-9-21)32-27-18-25(28-30-19-26(35(28)33-27)20-6-2-1-3-7-20)31-22-12-14-24(15-13-22)38(36,37)34-16-4-5-17-34/h1-3,6-7,12-15,18-19,21,23,31H,4-5,8-11,16-17,29H2,(H,32,33)
InChIKeyIOMVZMIXBDMKIE-UHFFFAOYSA-N
XLogP4.61
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
The IUPAC name of 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine (CID 169422741) is 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine.
What is the SMILES notation for 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
The canonical SMILES for 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine is NC1CCC(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
The InChIKey is IOMVZMIXBDMKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c29-21-8-10-23(11-9-21)32-27-18-25(28-30-19-26(35(28)33-27)20-6-2-1-3-7-20)31-22-12-14-24(15-13-22)38(36,37)34-16-4-5-17-34/h1-3,6-7,12-15,18-19,21,23,31H,4-5,8-11,16-17,29H2,(H,32,33).
What are the key properties of 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine has a molecular weight of 531.69 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-aminocyclohexyl)-3-phenyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine is sourced from PubChem (CID 169422741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).