6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H34N8O2 — CID 163374961

About 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374961) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374961
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnccc3N3CC[C@H](N)C3)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C29H34N8O2/c1-2-18-11-22(38)3-4-25(18)35-29(31)24-14-33-37-15-19(12-27(37)28(24)34-21-7-10-39-17-21)23-13-32-8-5-26(23)36-9-6-20(30)16-36/h3-5,8,11-15,20-21,34,38H,2,6-7,9-10,16-17,30H2,1H3,(H2,31,35)/t20-,21-/m0/s1
• InChIKey: OUTVOPUGAWYRNX-SFTDATJTSA-N
• XLogP: 3.44
• TPSA: 139.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374961) is 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnccc3N3CC[C@H](N)C3)cc2c1N[C@H]1CCOC1.

What is the InChIKey of 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is OUTVOPUGAWYRNX-SFTDATJTSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-2-18-11-22(38)3-4-25(18)35-29(31)24-14-33-37-15-19(12-27(37)28(24)34-21-7-10-39-17-21)23-13-32-8-5-26(23)36-9-6-20(30)16-36/h3-5,8,11-15,20-21,34,38H,2,6-7,9-10,16-17,30H2,1H3,(H2,31,35)/t20-,21-/m0/s1.

What are the key properties of 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 526.65 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).