4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H29ClN6O2S — CID 167079583

About 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 167079583) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 167079583
• Molecular Formula: C27H29ClN6O2S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.18
• IUPAC Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: Cc1cc(S(C)(=O)=O)ccc1-c1cc2c(N[C@@H]3CC[C@H](N)C3)c(/C(N)=N/c3ccccc3Cl)cnn2c1
• InChI: InChI=1S/C27H29ClN6O2S/c1-16-11-20(37(2,35)36)9-10-21(16)17-12-25-26(32-19-8-7-18(29)13-19)22(14-31-34(25)15-17)27(30)33-24-6-4-3-5-23(24)28/h3-6,9-12,14-15,18-19,32H,7-8,13,29H2,1-2H3,(H2,30,33)/t18-,19+/m0/s1
• InChIKey: QLTQNKZRNYWUSE-RBUKOAKNSA-N
• XLogP: 4.70
• TPSA: 127.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 167079583) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc(S(C)(=O)=O)ccc1-c1cc2c(N[C@@H]3CC[C@H](N)C3)c(/C(N)=N/c3ccccc3Cl)cnn2c1.

What is the InChIKey of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is QLTQNKZRNYWUSE-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-16-11-20(37(2,35)36)9-10-21(16)17-12-25-26(32-19-8-7-18(29)13-19)22(14-31-34(25)15-17)27(30)33-24-6-4-3-5-23(24)28/h3-6,9-12,14-15,18-19,32H,7-8,13,29H2,1-2H3,(H2,30,33)/t18-,19+/m0/s1.

What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 537.09 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 167079583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).