1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde

C28H22F4N4O2 — CID 88944105

About 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde

1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde (PubChem CID 88944105) has the molecular formula C28H22F4N4O2 and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde
• PubChem CID: 88944105
• Molecular Formula: C28H22F4N4O2
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.17
• IUPAC Name: 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde
• SMILES: Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C3CC3(N)C=O)cc2)n1
• InChI: InChI=1S/C28H22F4N4O2/c29-21-3-1-2-20(12-21)16-4-10-19(11-5-16)25(28(30,31)32)38-24-13-23(35-26(33)36-24)18-8-6-17(7-9-18)22-14-27(22,34)15-37/h1-13,15,22,25H,14,34H2,(H2,33,35,36)
• InChIKey: KAQJYZPNNUFQHI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde (CID 88944105) is 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde is Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C3CC3(N)C=O)cc2)n1.

What is the InChIKey of 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde?

The InChIKey is KAQJYZPNNUFQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2/c29-21-3-1-2-20(12-21)16-4-10-19(11-5-16)25(28(30,31)32)38-24-13-23(35-26(33)36-24)18-8-6-17(7-9-18)22-14-27(22,34)15-37/h1-13,15,22,25H,14,34H2,(H2,33,35,36).

What are the key properties of 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde?

1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde has a molecular weight of 522.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 88944105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).