(2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid

C29H32F2IN5O3 — CID 163480235

About (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid

(2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid (PubChem CID 163480235) has the molecular formula C29H32F2IN5O3 and a molecular weight of 663.51 g/mol. Its IUPAC name is (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid.

Molecular Properties

• Compound Name: (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid
• PubChem CID: 163480235
• Molecular Formula: C29H32F2IN5O3
• Molecular Weight: 663.51 g/mol
• Exact Mass: 663.15
• IUPAC Name: (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid
• SMILES: C=C(C)/C(F)=C\C(=C/Cc1nc(NCCCN(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1I)C(=O)O
• InChI: InChI=1S/C29H32F2IN5O3/c1-5-36(6-2)16-8-15-33-29-34-24(13-11-19(28(39)40)17-22(31)18(3)4)20-12-14-25(38)37(27(20)35-29)26-21(30)9-7-10-23(26)32/h7,9-12,14,17H,3,5-6,8,13,15-16H2,1-2,4H3,(H,39,40)(H,33,34,35)/b19-11+,22-17+
• InChIKey: CDXQYADRULGSGS-SRHZDSMESA-N
• XLogP: 5.65
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid?

The IUPAC name of (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid (CID 163480235) is (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid.

What is the SMILES notation for (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid?

The canonical SMILES for (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid is C=C(C)/C(F)=C\C(=C/Cc1nc(NCCCN(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1I)C(=O)O.

What is the InChIKey of (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid?

The InChIKey is CDXQYADRULGSGS-SRHZDSMESA-N. The full InChI is InChI=1S/C29H32F2IN5O3/c1-5-36(6-2)16-8-15-33-29-34-24(13-11-19(28(39)40)17-22(31)18(3)4)20-12-14-25(38)37(27(20)35-29)26-21(30)9-7-10-23(26)32/h7,9-12,14,17H,3,5-6,8,13,15-16H2,1-2,4H3,(H,39,40)(H,33,34,35)/b19-11+,22-17+.

What are the key properties of (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid?

(2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid has a molecular weight of 663.51 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3E)-2-[2-[2-[3-(diethylamino)propylamino]-8-(2-fluoro-6-iodophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]ethylidene]-4-fluoro-5-methylhexa-3,5-dienoic acid is sourced from PubChem (CID 163480235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).