4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine

C28H25FN8 — CID 58398914

About 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine

4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine (PubChem CID 58398914) has the molecular formula C28H25FN8 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine
• PubChem CID: 58398914
• Molecular Formula: C28H25FN8
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine
• SMILES: C[C@H](Nc1nc(Cc2cn(C)cn2)cc(N=C(c2ccccc2)c2ccccc2)n1)c1ncc(F)cn1
• InChI: InChI=1S/C28H25FN8/c1-19(27-30-15-22(29)16-31-27)33-28-34-23(13-24-17-37(2)18-32-24)14-25(36-28)35-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,14-19H,13H2,1-2H3,(H,33,34,36)/t19-/m0/s1
• InChIKey: QTCMGSBXUSSDFC-IBGZPJMESA-N
• XLogP: 5.07
• TPSA: 93.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine?

The IUPAC name of 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine (CID 58398914) is 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine?

The canonical SMILES for 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine is C[C@H](Nc1nc(Cc2cn(C)cn2)cc(N=C(c2ccccc2)c2ccccc2)n1)c1ncc(F)cn1.

What is the InChIKey of 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine?

The InChIKey is QTCMGSBXUSSDFC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25FN8/c1-19(27-30-15-22(29)16-31-27)33-28-34-23(13-24-17-37(2)18-32-24)14-25(36-28)35-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,14-19H,13H2,1-2H3,(H,33,34,36)/t19-/m0/s1.

What are the key properties of 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine?

4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 492.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzhydrylideneamino)-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-[(1-methylimidazol-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 58398914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).