3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile

C29H31F2N7O2 — CID 123911702

About 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile

3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile (PubChem CID 123911702) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
• PubChem CID: 123911702
• Molecular Formula: C29H31F2N7O2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.25
• IUPAC Name: 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
• SMILES: CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)CC(N)C1OCCC#N
• InChI: InChI=1S/C29H31F2N7O2/c1-17-11-19(14-24(33)28(17)40-10-2-7-32)21-5-8-34-16-26(21)36-29-35-15-20-3-4-25(37-38(20)29)27-22(30)12-18(6-9-39)13-23(27)31/h3-5,8,12-13,15-17,19,24,28,39H,2,6,9-11,14,33H2,1H3,(H,35,36)
• InChIKey: NZKPDQOBFGDMSJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 134.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The IUPAC name of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile (CID 123911702) is 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile.

What is the SMILES notation for 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The canonical SMILES for 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile is CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)CC(N)C1OCCC#N.

What is the InChIKey of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

The InChIKey is NZKPDQOBFGDMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-17-11-19(14-24(33)28(17)40-10-2-7-32)21-5-8-34-16-26(21)36-29-35-15-20-3-4-25(37-38(20)29)27-22(30)12-18(6-9-39)13-23(27)31/h3-5,8,12-13,15-17,19,24,28,39H,2,6,9-11,14,33H2,1H3,(H,35,36).

What are the key properties of 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile?

3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile has a molecular weight of 547.61 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile is sourced from PubChem (CID 123911702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).