fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C26H26FN5O — CID 145388033

About fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 145388033) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 145388033
• Molecular Formula: C26H26FN5O
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.21
• IUPAC Name: fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=C/C=C\C(=C/C)c1[nH]nc2ncnc(Nc3cc(-c4ccccc4)ccc3OC)c12.CF
• InChI: InChI=1S/C25H23N5O.CH3F/c1-4-6-10-17(5-2)23-22-24(26-16-27-25(22)30-29-23)28-20-15-19(13-14-21(20)31-3)18-11-8-7-9-12-18;1-2/h4-16H,1H2,2-3H3,(H2,26,27,28,29,30);1H3/b10-6-,17-5+
• InChIKey: UJMFBFBUGZHVTK-IXJJKPAASA-N
• XLogP: 6.50
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 145388033) is fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C=C/C=C\C(=C/C)c1[nH]nc2ncnc(Nc3cc(-c4ccccc4)ccc3OC)c12.CF.

What is the InChIKey of fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UJMFBFBUGZHVTK-IXJJKPAASA-N. The full InChI is InChI=1S/C25H23N5O.CH3F/c1-4-6-10-17(5-2)23-22-24(26-16-27-25(22)30-29-23)28-20-15-19(13-14-21(20)31-3)18-11-8-7-9-12-18;1-2/h4-16H,1H2,2-3H3,(H2,26,27,28,29,30);1H3/b10-6-,17-5+;.

What are the key properties of fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 443.53 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145388033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).