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

C25H25ClN8 — CID 155521969

IUPAC3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(Nc2cc(Cl)nn3c(-c4ccc5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1
InChIInChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)
InChIKeyJRIQEMVMALSXHW-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.18
Rot. Bonds5

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

3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155521969) has the molecular formula C25H25ClN8 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine
PubChem CID155521969
Molecular FormulaC25H25ClN8
Molecular Weight472.98 g/mol
Exact Mass472.19
IUPAC Name3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(Nc2cc(Cl)nn3c(-c4ccc5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1
InChIInChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)
InChIKeyJRIQEMVMALSXHW-UHFFFAOYSA-N
XLogP5.18
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.18
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)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)imidazo[1,2-b]pyridazin-8-amine (CID 155521969) is 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)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)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)imidazo[1,2-b]pyridazin-8-amine is CN1CCC(Nc2cc(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)imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is JRIQEMVMALSXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31).
What are the key properties of 3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine?
3-(2-anilino-3H-benzimidazol-5-yl)-6-chloro-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 472.98 g/mol, XLogP of 5.18, 5 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)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155521969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).