4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C22H24N8 — CID 53357315

IUPAC4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccccc5)nc4)n3n2)CC1
InChIInChI=1S/C22H24N8/c23-16-6-8-18(9-7-16)27-20-10-11-21-24-14-19(30(21)29-20)15-12-25-22(26-13-15)28-17-4-2-1-3-5-17/h1-5,10-14,16,18H,6-9,23H2,(H,27,29)(H,25,26,28)
InChIKeyKUNDZIQYLIUGDW-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.61
Rot. Bonds5

About 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 53357315) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID53357315
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccccc5)nc4)n3n2)CC1
InChIInChI=1S/C22H24N8/c23-16-6-8-18(9-7-16)27-20-10-11-21-24-14-19(30(21)29-20)15-12-25-22(26-13-15)28-17-4-2-1-3-5-17/h1-5,10-14,16,18H,6-9,23H2,(H,27,29)(H,25,26,28)
InChIKeyKUNDZIQYLIUGDW-UHFFFAOYSA-N
XLogP3.61
TPSA106.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 53357315) is 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccccc5)nc4)n3n2)CC1.
What is the InChIKey of 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is KUNDZIQYLIUGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c23-16-6-8-18(9-7-16)27-20-10-11-21-24-14-19(30(21)29-20)15-12-25-22(26-13-15)28-17-4-2-1-3-5-17/h1-5,10-14,16,18H,6-9,23H2,(H,27,29)(H,25,26,28).
What are the key properties of 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 400.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2-anilinopyrimidin-5-yl)imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 53357315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).