tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

C25H29BrCl2N6O2 — CID 163375860

IUPACtert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(/C(N)=N/c3c(Cl)cccc3Cl)cnn3cc(Br)cc23)CC1
InChIInChI=1S/C25H29BrCl2N6O2/c1-25(2,3)36-24(35)32-16-9-7-15(8-10-16)31-21-17(12-30-34-13-14(26)11-20(21)34)23(29)33-22-18(27)5-4-6-19(22)28/h4-6,11-13,15-16,31H,7-10H2,1-3H3,(H2,29,33)(H,32,35)
InChIKeyLMLRIOITTMCNFD-UHFFFAOYSA-N
MW596.36 g/mol
LogP6.69
Rot. Bonds5

About tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163375860) has the molecular formula C25H29BrCl2N6O2 and a molecular weight of 596.36 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163375860
Molecular FormulaC25H29BrCl2N6O2
Molecular Weight596.36 g/mol
Exact Mass594.09
IUPAC Nametert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(/C(N)=N/c3c(Cl)cccc3Cl)cnn3cc(Br)cc23)CC1
InChIInChI=1S/C25H29BrCl2N6O2/c1-25(2,3)36-24(35)32-16-9-7-15(8-10-16)31-21-17(12-30-34-13-14(26)11-20(21)34)23(29)33-22-18(27)5-4-6-19(22)28/h4-6,11-13,15-16,31H,7-10H2,1-3H3,(H2,29,33)(H,32,35)
InChIKeyLMLRIOITTMCNFD-UHFFFAOYSA-N
XLogP6.69
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.36
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375828
4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375896
tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375271
tert-butyl N-[4-[[3-[N'-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-chlorophenyl]carbamimidoyl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375367
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 172730150
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 122692003
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
ethyl 2-[4-[3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]carbamimidoyl]-4-(cyclopentylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenoxy]acetate
CID 163375345
methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate
CID 163374934
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163375860) is tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2c(/C(N)=N/c3c(Cl)cccc3Cl)cnn3cc(Br)cc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is LMLRIOITTMCNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrCl2N6O2/c1-25(2,3)36-24(35)32-16-9-7-15(8-10-16)31-21-17(12-30-34-13-14(26)11-20(21)34)23(29)33-22-18(27)5-4-6-19(22)28/h4-6,11-13,15-16,31H,7-10H2,1-3H3,(H2,29,33)(H,32,35).
What are the key properties of tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 596.36 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).