4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H37N7O2 — CID 167079388

About 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 167079388) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 167079388
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cc(N)cc(CO)c3)cc2c1NC1CCC(N)C1(C)C
• InChI: InChI=1S/C30H37N7O2/c1-4-18-12-22(39)5-6-24(18)35-29(33)23-14-34-37-15-20(19-9-17(16-38)10-21(31)11-19)13-25(37)28(23)36-27-8-7-26(32)30(27,2)3/h5-6,9-15,26-27,36,38-39H,4,7-8,16,31-32H2,1-3H3,(H2,33,35)
• InChIKey: XDVNKGLFCPIMBP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 160.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 167079388) is 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cc(N)cc(CO)c3)cc2c1NC1CCC(N)C1(C)C.

What is the InChIKey of 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is XDVNKGLFCPIMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-4-18-12-22(39)5-6-24(18)35-29(33)23-14-34-37-15-20(19-9-17(16-38)10-21(31)11-19)13-25(37)28(23)36-27-8-7-26(32)30(27,2)3/h5-6,9-15,26-27,36,38-39H,4,7-8,16,31-32H2,1-3H3,(H2,33,35).

What are the key properties of 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 527.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-amino-2,2-dimethylcyclopentyl)amino]-6-[3-amino-5-(hydroxymethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 167079388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).