cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane

C52H65N11O2 — CID 158733512

IUPACcyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane
SMILESC.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCCCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5)cc4)cc23)CC1
InChIInChI=1S/C26H31N5O.C25H30N6O.CH4/c32-26(21-4-5-21)30-16-14-29(15-17-30)24-10-11-27-31-19-22(18-25(24)31)20-6-8-23(9-7-20)28-12-2-1-3-13-28;32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28;/h6-11,18-19,21H,1-5,12-17H2;3-8,17-18,20,26H,1-2,9-16H2;1H4
InChIKeyILJRZWCRBXVFGC-UHFFFAOYSA-N
MW876.17 g/mol
LogP7.16
Rot. Bonds8

About cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane

cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane (PubChem CID 158733512) has the molecular formula C52H65N11O2 and a molecular weight of 876.17 g/mol. Its IUPAC name is cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane.

Molecular Properties

Compound Namecyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane
PubChem CID158733512
Molecular FormulaC52H65N11O2
Molecular Weight876.17 g/mol
Exact Mass875.53
IUPAC Namecyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane
SMILESC.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCCCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5)cc4)cc23)CC1
InChIInChI=1S/C26H31N5O.C25H30N6O.CH4/c32-26(21-4-5-21)30-16-14-29(15-17-30)24-10-11-27-31-19-22(18-25(24)31)20-6-8-23(9-7-20)28-12-2-1-3-13-28;32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28;/h6-11,18-19,21H,1-5,12-17H2;3-8,17-18,20,26H,1-2,9-16H2;1H4
InChIKeyILJRZWCRBXVFGC-UHFFFAOYSA-N
XLogP7.16
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.17
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane with MolForge

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Related Compounds

2-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137033964
3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 137114138
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137115947
2,2-dimethyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137116154
3-methyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 137116763
3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 137116770
Methyl (((1R,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-((1r,4R)-4-(cyclopropanecarboxamido)cyclohexyl)-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 146367201
US10660877, Example 162
CID 134329766
Cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
CID 132006542
US20240360157, Example 100
CID 167161391
US20240360157, Example 113
CID 172477357
2-[7-[[2-[4-[[2-[7-[[2-(2,5-difluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]-2,5-difluorophenyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide
CID 68212683

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
The IUPAC name of cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane (CID 158733512) is cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane.
What is the SMILES notation for cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
The canonical SMILES for cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane is C.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCCCC5)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5)cc4)cc23)CC1.
What is the InChIKey of cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
The InChIKey is ILJRZWCRBXVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O.C25H30N6O.CH4/c32-26(21-4-5-21)30-16-14-29(15-17-30)24-10-11-27-31-19-22(18-25(24)31)20-6-8-23(9-7-20)28-12-2-1-3-13-28;32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28;/h6-11,18-19,21H,1-5,12-17H2;3-8,17-18,20,26H,1-2,9-16H2;1H4.
What are the key properties of cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane has a molecular weight of 876.17 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;cyclopropyl-[4-[6-(4-piperidin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane is sourced from PubChem (CID 158733512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).