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

C26H26ClFN8 — CID 155548986

IUPAC3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4F)cnc23)CC1
InChIInChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)
InChIKeyGDKCIZOGUNXUON-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.56
Rot. Bonds6

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

3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155548986) has the molecular formula C26H26ClFN8 and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID155548986
Molecular FormulaC26H26ClFN8
Molecular Weight505.00 g/mol
Exact Mass504.20
IUPAC Name3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4F)cnc23)CC1
InChIInChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)
InChIKeyGDKCIZOGUNXUON-UHFFFAOYSA-N
XLogP5.56
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-4-fluoro-1H-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-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (CID 155548986) is 3-(2-anilino-4-fluoro-1H-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-4-fluoro-1H-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-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4F)cnc23)CC1.
What is the InChIKey of 3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is GDKCIZOGUNXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33).
What are the key properties of 3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?
3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 505.00 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155548986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).