N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

C28H35IN6O4 — CID 144774475

About N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 144774475) has the molecular formula C28H35IN6O4 and a molecular weight of 646.53 g/mol. Its IUPAC name is N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 144774475
• Molecular Formula: C28H35IN6O4
• Molecular Weight: 646.53 g/mol
• Exact Mass: 646.18
• IUPAC Name: N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(CC)I4CCN(CCOC)C4)cc3)ncc2OC)c1
• InChI: InChI=1S/C28H35IN6O4/c1-5-26(36)31-22-8-7-9-24(18-22)39-27-25(38-4)19-30-28(33-27)32-21-10-12-23(13-11-21)35(6-2)29-14-15-34(20-29)16-17-37-3/h5,7-13,18-19H,1,6,14-17,20H2,2-4H3,(H,31,36)(H,30,32,33)
• InChIKey: WGMKGFOKVSLQSV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 144774475) is N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(CC)I4CCN(CCOC)C4)cc3)ncc2OC)c1.

What is the InChIKey of N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is WGMKGFOKVSLQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35IN6O4/c1-5-26(36)31-22-8-7-9-24(18-22)39-27-25(38-4)19-30-28(33-27)32-21-10-12-23(13-11-21)35(6-2)29-14-15-34(20-29)16-17-37-3/h5,7-13,18-19H,1,6,14-17,20H2,2-4H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 646.53 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[ethyl-[3-(2-methoxyethyl)-1λ3,3-iodazolidin-1-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 144774475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).