[4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol

C29H26N4O — CID 56644560

IUPAC[4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
SMILESNC1(c2ccc(-c3nn4c(-c5ccc(CO)cc5)cnc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H26N4O/c30-29(15-4-16-29)24-13-11-23(12-14-24)28-25(21-5-2-1-3-6-21)17-27-31-18-26(33(27)32-28)22-9-7-20(19-34)8-10-22/h1-3,5-14,17-18,34H,4,15-16,19,30H2
InChIKeyXMLJPBLEIAAZQD-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.56
Rot. Bonds5

About [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol

[4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol (PubChem CID 56644560) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
PubChem CID56644560
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name[4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
SMILESNC1(c2ccc(-c3nn4c(-c5ccc(CO)cc5)cnc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H26N4O/c30-29(15-4-16-29)24-13-11-23(12-14-24)28-25(21-5-2-1-3-6-21)17-27-31-18-26(33(27)32-28)22-9-7-20(19-34)8-10-22/h1-3,5-14,17-18,34H,4,15-16,19,30H2
InChIKeyXMLJPBLEIAAZQD-UHFFFAOYSA-N
XLogP5.56
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?
The IUPAC name of [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol (CID 56644560) is [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol.
What is the SMILES notation for [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?
The canonical SMILES for [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol is NC1(c2ccc(-c3nn4c(-c5ccc(CO)cc5)cnc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?
The InChIKey is XMLJPBLEIAAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c30-29(15-4-16-29)24-13-11-23(12-14-24)28-25(21-5-2-1-3-6-21)17-27-31-18-26(33(27)32-28)22-9-7-20(19-34)8-10-22/h1-3,5-14,17-18,34H,4,15-16,19,30H2.
What are the key properties of [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol?
[4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol has a molecular weight of 446.55 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]phenyl]methanol is sourced from PubChem (CID 56644560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).