N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine

C27H24FN7O — CID 145220354

About N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine

N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine (PubChem CID 145220354) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine
• PubChem CID: 145220354
• Molecular Formula: C27H24FN7O
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(NCc4cncc(F)c4)c3)nc3c2COC3)cc1
• InChI: InChI=1S/C27H24FN7O/c28-21-8-17(12-31-14-21)13-32-23-3-1-2-19(9-23)26-34-25-16-36-15-24(25)27(35-26)33-22-6-4-18(5-7-22)20(10-29)11-30/h1-12,14,29,32H,13,15-16,30H2,(H,33,34,35)/b20-11+,29-10+
• InChIKey: VHFKHLAUHGCZFU-PZEZEJPWSA-N
• XLogP: 5.01
• TPSA: 121.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	5.01
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 N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine (CID 145220354) is N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(NCc4cncc(F)c4)c3)nc3c2COC3)cc1.

What is the InChIKey of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine?

The InChIKey is VHFKHLAUHGCZFU-PZEZEJPWSA-N. The full InChI is InChI=1S/C27H24FN7O/c28-21-8-17(12-31-14-21)13-32-23-3-1-2-19(9-23)26-34-25-16-36-15-24(25)27(35-26)33-22-6-4-18(5-7-22)20(10-29)11-30/h1-12,14,29,32H,13,15-16,30H2,(H,33,34,35)/b20-11+,29-10+.

What are the key properties of N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine?

N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine has a molecular weight of 481.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-[3-[(5-fluoro-3-pyridinyl)methylamino]phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145220354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).