2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one

C29H27F2N5O3 — CID 130216909

About 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 130216909) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
• PubChem CID: 130216909
• Molecular Formula: C29H27F2N5O3
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
• SMILES: [H]/N=C(C(\C=C/CF)=C\COC)/c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
• InChI: InChI=1S/C29H27F2N5O3/c1-17(36-29-24(28(33)34-16-35-29)25(32)18(8-6-13-30)12-14-38-2)27-23(19-7-5-9-20(31)15-19)26(37)21-10-3-4-11-22(21)39-27/h3-12,15-17,32H,13-14H2,1-2H3,(H3,33,34,35,36)/b8-6-,18-12+,32-25+
• InChIKey: CMTYONJCTVHRNK-GLLFVHSESA-N
• XLogP: 5.61
• TPSA: 127.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 130216909) is 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one is [H]/N=C(C(\C=C/CF)=C\COC)/c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1.

What is the InChIKey of 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

The InChIKey is CMTYONJCTVHRNK-GLLFVHSESA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-17(36-29-24(28(33)34-16-35-29)25(32)18(8-6-13-30)12-14-38-2)27-23(19-7-5-9-20(31)15-19)26(37)21-10-3-4-11-22(21)39-27/h3-12,15-17,32H,13-14H2,1-2H3,(H3,33,34,35,36)/b8-6-,18-12+,32-25+.

What are the key properties of 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?

2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 531.56 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 130216909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).