1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile

C22H29FN8O — CID 123319764

About 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 123319764) has the molecular formula C22H29FN8O and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 123319764
• Molecular Formula: C22H29FN8O
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.24
• IUPAC Name: 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
• SMILES: COCCNC1CCC(Nc2ncc(F)c(-c3cnnc(NCC4(C#N)CC4)c3)n2)CC1
• InChI: InChI=1S/C22H29FN8O/c1-32-9-8-25-16-2-4-17(5-3-16)29-21-26-12-18(23)20(30-21)15-10-19(31-28-11-15)27-14-22(13-24)6-7-22/h10-12,16-17,25H,2-9,14H2,1H3,(H,27,31)(H,26,29,30)
• InChIKey: HRHRWTYRCSAEQP-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	2.75
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 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 123319764) is 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile is COCCNC1CCC(Nc2ncc(F)c(-c3cnnc(NCC4(C#N)CC4)c3)n2)CC1.

What is the InChIKey of 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile?

The InChIKey is HRHRWTYRCSAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8O/c1-32-9-8-25-16-2-4-17(5-3-16)29-21-26-12-18(23)20(30-21)15-10-19(31-28-11-15)27-14-22(13-24)6-7-22/h10-12,16-17,25H,2-9,14H2,1H3,(H,27,31)(H,26,29,30).

What are the key properties of 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile?

1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 123319764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).