1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile

C24H31FN6O — CID 123849392

About 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 123849392) has the molecular formula C24H31FN6O and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 123849392
• Molecular Formula: C24H31FN6O
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.25
• IUPAC Name: 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• SMILES: COCCNC1CCC(Nc2cc(-c3cc(NCC4(C#N)CC4)ccn3)c(F)cn2)CC1
• InChI: InChI=1S/C24H31FN6O/c1-32-11-10-27-17-2-4-18(5-3-17)31-23-13-20(21(25)14-29-23)22-12-19(6-9-28-22)30-16-24(15-26)7-8-24/h6,9,12-14,17-18,27H,2-5,7-8,10-11,16H2,1H3,(H,28,30)(H,29,31)
• InChIKey: YLAACGXASWXIBV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 94.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (CID 123849392) is 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile is COCCNC1CCC(Nc2cc(-c3cc(NCC4(C#N)CC4)ccn3)c(F)cn2)CC1.

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

The InChIKey is YLAACGXASWXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-32-11-10-27-17-2-4-18(5-3-17)31-23-13-20(21(25)14-29-23)22-12-19(6-9-28-22)30-16-24(15-26)7-8-24/h6,9,12-14,17-18,27H,2-5,7-8,10-11,16H2,1H3,(H,28,30)(H,29,31).

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

1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 438.55 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[2-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-4-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 123849392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).