3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one

C29H24FN5O3 — CID 139471822

About 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one

3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one (PubChem CID 139471822) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one.

Molecular Properties

• Compound Name: 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one
• PubChem CID: 139471822
• Molecular Formula: C29H24FN5O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.19
• IUPAC Name: 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one
• SMILES: [H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC(C)c1oc(=O)c2ccccc2c1C1=CC=CC=CC1
• InChI: InChI=1S/C29H24FN5O3/c1-16(35-28-24(27(32)33-15-34-28)25(31)18-12-19(30)14-20(36)13-18)26-23(17-8-4-2-3-5-9-17)21-10-6-7-11-22(21)29(37)38-26/h2-8,10-16,31,36H,9H2,1H3,(H3,32,33,34,35)/b31-25+
• InChIKey: NIZJGOSQOPYFGY-QCKNELIISA-N
• XLogP: 5.50
• TPSA: 138.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one?

The IUPAC name of 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one (CID 139471822) is 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one.

What is the SMILES notation for 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one?

The canonical SMILES for 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one is [H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NC(C)c1oc(=O)c2ccccc2c1C1=CC=CC=CC1.

What is the InChIKey of 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one?

The InChIKey is NIZJGOSQOPYFGY-QCKNELIISA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-16(35-28-24(27(32)33-15-34-28)25(31)18-12-19(30)14-20(36)13-18)26-23(17-8-4-2-3-5-9-17)21-10-6-7-11-22(21)29(37)38-26/h2-8,10-16,31,36H,9H2,1H3,(H3,32,33,34,35)/b31-25+.

What are the key properties of 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one?

3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one has a molecular weight of 509.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one is sourced from PubChem (CID 139471822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).