[4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C26H30F2IN5O5 — CID 162614385

About [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 162614385) has the molecular formula C26H30F2IN5O5 and a molecular weight of 657.46 g/mol. Its IUPAC name is [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
• PubChem CID: 162614385
• Molecular Formula: C26H30F2IN5O5
• Molecular Weight: 657.46 g/mol
• Exact Mass: 657.13
• IUPAC Name: [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
• SMILES: [H]/N=C/c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc(OC2CCOC2)c1/C(=C\C)C(F)(F)I=C
• InChI: InChI=1S/C26H30F2IN5O5/c1-4-18(26(27,28)29-2)22-20(14-30)32-25(33-23(22)39-17-7-10-38-15-17)31-19-6-5-16(13-21(19)36-3)24(35)34-8-11-37-12-9-34/h4-6,13-14,17,30H,2,7-12,15H2,1,3H3,(H,31,32,33)/b18-4+,30-14+
• InChIKey: NSEQDLKTKPOCJG-VEEQOJJESA-N
• XLogP: 4.27
• TPSA: 118.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 162614385) is [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is [H]/N=C/c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc(OC2CCOC2)c1/C(=C\C)C(F)(F)I=C.

What is the InChIKey of [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?

The InChIKey is NSEQDLKTKPOCJG-VEEQOJJESA-N. The full InChI is InChI=1S/C26H30F2IN5O5/c1-4-18(26(27,28)29-2)22-20(14-30)32-25(33-23(22)39-17-7-10-38-15-17)31-19-6-5-16(13-21(19)36-3)24(35)34-8-11-37-12-9-34/h4-6,13-14,17,30H,2,7-12,15H2,1,3H3,(H,31,32,33)/b18-4+,30-14+.

What are the key properties of [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?

[4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 657.46 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[(E)-1,1-difluoro-1-(methylidene-λ3-iodanyl)but-2-en-2-yl]-4-methanimidoyl-6-(oxolan-3-yloxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 162614385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).