3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine

C26H27ClN8 — CID 155522759

IUPAC3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(CNc2cc(Cl)nn3c(-c4ccc5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1
InChIInChI=1S/C26H27ClN8/c1-34-11-9-17(10-12-34)15-28-22-14-24(27)33-35-23(16-29-25(22)35)18-7-8-20-21(13-18)32-26(31-20)30-19-5-3-2-4-6-19/h2-8,13-14,16-17,28H,9-12,15H2,1H3,(H2,30,31,32)
InChIKeyVHXCQODYJMKKPV-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.42
Rot. Bonds6

About 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine

3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155522759) has the molecular formula C26H27ClN8 and a molecular weight of 487.01 g/mol. Its IUPAC name is 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID155522759
Molecular FormulaC26H27ClN8
Molecular Weight487.01 g/mol
Exact Mass486.20
IUPAC Name3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(CNc2cc(Cl)nn3c(-c4ccc5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1
InChIInChI=1S/C26H27ClN8/c1-34-11-9-17(10-12-34)15-28-22-14-24(27)33-35-23(16-29-25(22)35)18-7-8-20-21(13-18)32-26(31-20)30-19-5-3-2-4-6-19/h2-8,13-14,16-17,28H,9-12,15H2,1H3,(H2,30,31,32)
InChIKeyVHXCQODYJMKKPV-UHFFFAOYSA-N
XLogP5.42
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (CID 155522759) is 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1.
What is the InChIKey of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is VHXCQODYJMKKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8/c1-34-11-9-17(10-12-34)15-28-22-14-24(27)33-35-23(16-29-25(22)35)18-7-8-20-21(13-18)32-26(31-20)30-19-5-3-2-4-6-19/h2-8,13-14,16-17,28H,9-12,15H2,1H3,(H2,30,31,32).
What are the key properties of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 487.01 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155522759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).