N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C19H16N4O2 — CID 9397520

About N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 9397520) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
• PubChem CID: 9397520
• Molecular Formula: C19H16N4O2
• Molecular Weight: 332.36 g/mol
• Exact Mass: 332.13
• IUPAC Name: N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
• SMILES: C[C@H]1C[C@@H]1c1ccc(/C=N\Nc2ncnc3c2oc2ccccc23)o1
• InChI: InChI=1S/C19H16N4O2/c1-11-8-14(11)16-7-6-12(24-16)9-22-23-19-18-17(20-10-21-19)13-4-2-3-5-15(13)25-18/h2-7,9-11,14H,8H2,1H3,(H,20,21,23)/b22-9-/t11-,14-/m0/s1
• InChIKey: XXFPVLQIJYHKOL-CKYSNWAJSA-N
• XLogP: 4.54
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.36
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 9397520) is N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is C[C@H]1C[C@@H]1c1ccc(/C=N\Nc2ncnc3c2oc2ccccc23)o1.

What is the InChIKey of N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?

The InChIKey is XXFPVLQIJYHKOL-CKYSNWAJSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-11-8-14(11)16-7-6-12(24-16)9-22-23-19-18-17(20-10-21-19)13-4-2-3-5-15(13)25-18/h2-7,9-11,14H,8H2,1H3,(H,20,21,23)/b22-9-/t11-,14-/m0/s1.

What are the key properties of N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?

N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 332.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 9397520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).