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

C31H39N7O2 — CID 163375432

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

6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375432) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375432
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-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)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
• InChI: InChI=1S/C31H39N7O2/c1-5-19-13-23(40)6-7-25(19)36-29(33)24-15-35-38-16-21(20-10-18(17-39)11-22(32)12-20)14-26(38)28(24)37-27-8-9-31(4,34)30(27,2)3/h6-7,10-16,27,37,39-40H,5,8-9,17,32,34H2,1-4H3,(H2,33,36)/t27-,31+/m1/s1
• InChIKey: HBEKNPXAWQAGEG-JOMNFKBKSA-N
• XLogP: 4.70
• TPSA: 160.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.70
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 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375432) is 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-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)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C.

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

The InChIKey is HBEKNPXAWQAGEG-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-5-19-13-23(40)6-7-25(19)36-29(33)24-15-35-38-16-21(20-10-18(17-39)11-22(32)12-20)14-26(38)28(24)37-27-8-9-31(4,34)30(27,2)3/h6-7,10-16,27,37,39-40H,5,8-9,17,32,34H2,1-4H3,(H2,33,36)/t27-,31+/m1/s1.

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

6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 541.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-(hydroxymethyl)phenyl]-4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).