3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol

C17H18FN5O3 — CID 23646068

About 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol

3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol (PubChem CID 23646068) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol.

Molecular Properties

• Compound Name: 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol
• PubChem CID: 23646068
• Molecular Formula: C17H18FN5O3
• Molecular Weight: 359.36 g/mol
• Exact Mass: 359.14
• IUPAC Name: 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol
• SMILES: Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCO)ccc2[nH]1
• InChI: InChI=1S/C17H18FN5O3/c1-10-7-11-13(23-10)3-4-14(15(11)18)26-17-12(16(19)20-9-21-17)8-22-25-6-2-5-24/h3-4,7-9,23-24H,2,5-6H2,1H3,(H2,19,20,21)/b22-8+
• InChIKey: PJLXIULWTYKMBC-GZIVZEMBSA-N
• XLogP: 2.51
• TPSA: 118.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.36
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol?

The IUPAC name of 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol (CID 23646068) is 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol.

What is the SMILES notation for 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol?

The canonical SMILES for 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCO)ccc2[nH]1.

What is the InChIKey of 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol?

The InChIKey is PJLXIULWTYKMBC-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H18FN5O3/c1-10-7-11-13(23-10)3-4-14(15(11)18)26-17-12(16(19)20-9-21-17)8-22-25-6-2-5-24/h3-4,7-9,23-24H,2,5-6H2,1H3,(H2,19,20,21)/b22-8+.

What are the key properties of 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol?

3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol has a molecular weight of 359.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxypropan-1-ol is sourced from PubChem (CID 23646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).