2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol

C26H26F2N6O2 — CID 90252048

About 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol

2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol (PubChem CID 90252048) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol
• PubChem CID: 90252048
• Molecular Formula: C26H26F2N6O2
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.21
• IUPAC Name: 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C1
• InChI: InChI=1S/C26H26F2N6O2/c1-15-8-16(10-17(29)9-15)20-4-5-30-14-24(20)32-26-31-13-18-2-3-23(33-34(18)26)25-21(27)11-19(12-22(25)28)36-7-6-35/h2-5,9,11-14,16-17,35H,6-8,10,29H2,1H3,(H,31,32)/t16-,17+/m1/s1
• InChIKey: SUMFXXVWHKBYRH-SJORKVTESA-N
• XLogP: 4.34
• TPSA: 110.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol?

The IUPAC name of 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol (CID 90252048) is 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol.

What is the SMILES notation for 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol?

The canonical SMILES for 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol is CC1=C[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OCCO)cc4F)nn23)C1.

What is the InChIKey of 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol?

The InChIKey is SUMFXXVWHKBYRH-SJORKVTESA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-15-8-16(10-17(29)9-15)20-4-5-30-14-24(20)32-26-31-13-18-2-3-23(33-34(18)26)25-21(27)11-19(12-22(25)28)36-7-6-35/h2-5,9,11-14,16-17,35H,6-8,10,29H2,1H3,(H,31,32)/t16-,17+/m1/s1.

What are the key properties of 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol?

2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol has a molecular weight of 492.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenoxy]ethanol is sourced from PubChem (CID 90252048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).