4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide

C21H24Cl2N6 — CID 163375896

IUPAC4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3c(Cl)cccc3Cl)cnn2c1
InChIInChI=1S/C21H24Cl2N6/c1-12-9-18-19(27-14-7-5-13(24)6-8-14)15(10-26-29(18)11-12)21(25)28-20-16(22)3-2-4-17(20)23/h2-4,9-11,13-14,27H,5-8,24H2,1H3,(H2,25,28)
InChIKeySCPPFOXNBDOXPL-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.67
Rot. Bonds4

About 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375896) has the molecular formula C21H24Cl2N6 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375896
Molecular FormulaC21H24Cl2N6
Molecular Weight431.37 g/mol
Exact Mass430.14
IUPAC Name4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3c(Cl)cccc3Cl)cnn2c1
InChIInChI=1S/C21H24Cl2N6/c1-12-9-18-19(27-14-7-5-13(24)6-8-14)15(10-26-29(18)11-12)21(25)28-20-16(22)3-2-4-17(20)23/h2-4,9-11,13-14,27H,5-8,24H2,1H3,(H2,25,28)
InChIKeySCPPFOXNBDOXPL-UHFFFAOYSA-N
XLogP4.67
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375860
4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 167079583
methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate
CID 163374934
N'-(2-chlorophenyl)-4-(cyclopentylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375995
1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea
CID 163375204
4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375809
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374978
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375643
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid
CID 175739631
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid
CID 175739637
N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375707
4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide
CID 163374906

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375896) is 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3c(Cl)cccc3Cl)cnn2c1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is SCPPFOXNBDOXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6/c1-12-9-18-19(27-14-7-5-13(24)6-8-14)15(10-26-29(18)11-12)21(25)28-20-16(22)3-2-4-17(20)23/h2-4,9-11,13-14,27H,5-8,24H2,1H3,(H2,25,28).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 431.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).