N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine

C27H26F2N6O — CID 90252553

About N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine

N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 90252553) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

• Compound Name: N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
• PubChem CID: 90252553
• Molecular Formula: C27H26F2N6O
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• IUPAC Name: N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C1
• InChI: InChI=1S/C27H26F2N6O/c1-15-6-17(8-19(30)7-15)21-4-5-31-12-25(21)33-27-32-11-20-2-3-24(34-35(20)27)26-22(28)9-16(10-23(26)29)18-13-36-14-18/h2-5,7,9-12,17-19H,6,8,13-14,30H2,1H3,(H,32,33)/t17-,19+/m1/s1
• InChIKey: NZUPVHOVANQRLY-MJGOQNOKSA-N
• XLogP: 5.08
• TPSA: 90.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

The IUPAC name of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 90252553) is N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

What is the SMILES notation for N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

The canonical SMILES for N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is CC1=C[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C1.

What is the InChIKey of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

The InChIKey is NZUPVHOVANQRLY-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H26F2N6O/c1-15-6-17(8-19(30)7-15)21-4-5-31-12-25(21)33-27-32-11-20-2-3-24(34-35(20)27)26-22(28)9-16(10-23(26)29)18-13-36-14-18/h2-5,7,9-12,17-19H,6,8,13-14,30H2,1H3,(H,32,33)/t17-,19+/m1/s1.

What are the key properties of N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 488.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 90252553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).