2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate

C53H52N12O6 — CID 160930040

IUPAC2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(C(N)=O)cc(C(N)=O)nn4c3-c3ccccc3)cc2)CCC1.NC(=O)c1cc(C(N)=O)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C29H30N6O4.C24H22N6O2/c1-28(2,3)39-27(38)33-29(14-7-15-29)19-12-10-17(11-13-19)22-23(18-8-5-4-6-9-18)35-26(32-22)20(24(30)36)16-21(34-35)25(31)37;25-21(31)17-13-18(22(26)32)29-30-20(15-5-2-1-3-6-15)19(28-23(17)30)14-7-9-16(10-8-14)24(27)11-4-12-24/h4-6,8-13,16H,7,14-15H2,1-3H3,(H2,30,36)(H2,31,37)(H,33,38);1-3,5-10,13H,4,11-12,27H2,(H2,25,31)(H2,26,32)
InChIKeySTDJYXZUZAKDOD-UHFFFAOYSA-N
MW953.08 g/mol
LogP6.76
Rot. Bonds11

About 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate

2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 160930040) has the molecular formula C53H52N12O6 and a molecular weight of 953.08 g/mol. Its IUPAC name is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID160930040
Molecular FormulaC53H52N12O6
Molecular Weight953.08 g/mol
Exact Mass952.41
IUPAC Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(C(N)=O)cc(C(N)=O)nn4c3-c3ccccc3)cc2)CCC1.NC(=O)c1cc(C(N)=O)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C29H30N6O4.C24H22N6O2/c1-28(2,3)39-27(38)33-29(14-7-15-29)19-12-10-17(11-13-19)22-23(18-8-5-4-6-9-18)35-26(32-22)20(24(30)36)16-21(34-35)25(31)37;25-21(31)17-13-18(22(26)32)29-30-20(15-5-2-1-3-6-15)19(28-23(17)30)14-7-9-16(10-8-14)24(27)11-4-12-24/h4-6,8-13,16H,7,14-15H2,1-3H3,(H2,30,36)(H2,31,37)(H,33,38);1-3,5-10,13H,4,11-12,27H2,(H2,25,31)(H2,26,32)
InChIKeySTDJYXZUZAKDOD-UHFFFAOYSA-N
XLogP6.76
TPSA297.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.08
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate (CID 160930040) is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(C(N)=O)cc(C(N)=O)nn4c3-c3ccccc3)cc2)CCC1.NC(=O)c1cc(C(N)=O)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.
What is the InChIKey of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is STDJYXZUZAKDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C24H22N6O2/c1-28(2,3)39-27(38)33-29(14-7-15-29)19-12-10-17(11-13-19)22-23(18-8-5-4-6-9-18)35-26(32-22)20(24(30)36)16-21(34-35)25(31)37;25-21(31)17-13-18(22(26)32)29-30-20(15-5-2-1-3-6-15)19(28-23(17)30)14-7-9-16(10-8-14)24(27)11-4-12-24/h4-6,8-13,16H,7,14-15H2,1-3H3,(H2,30,36)(H2,31,37)(H,33,38);1-3,5-10,13H,4,11-12,27H2,(H2,25,31)(H2,26,32).
What are the key properties of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 953.08 g/mol, XLogP of 6.76, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 160930040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).