1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone

C23H31F3N10O3 — CID 143975402

About 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone

1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone (PubChem CID 143975402) has the molecular formula C23H31F3N10O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone
• PubChem CID: 143975402
• Molecular Formula: C23H31F3N10O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.25
• IUPAC Name: 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone
• SMILES: C=N/C=C(\C=N/CN)c1nc(N2CCOCC2)c2nc(N3CCN(C(=O)CO)[C@H](C)C3)n(CC(F)(F)F)c2n1
• InChI: InChI=1S/C23H31F3N10O3/c1-15-11-34(3-4-35(15)17(38)12-37)22-30-18-20(33-5-7-39-8-6-33)31-19(16(9-28-2)10-29-14-27)32-21(18)36(22)13-23(24,25)26/h9-10,15,37H,2-8,11-14,27H2,1H3/b16-9+,29-10-/t15-/m1/s1
• InChIKey: OEBVOKFWBWQOFS-BIAOBAOFSA-N
• XLogP: 0.28
• TPSA: 150.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone (CID 143975402) is 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone is C=N/C=C(\C=N/CN)c1nc(N2CCOCC2)c2nc(N3CCN(C(=O)CO)[C@H](C)C3)n(CC(F)(F)F)c2n1.

What is the InChIKey of 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?

The InChIKey is OEBVOKFWBWQOFS-BIAOBAOFSA-N. The full InChI is InChI=1S/C23H31F3N10O3/c1-15-11-34(3-4-35(15)17(38)12-37)22-30-18-20(33-5-7-39-8-6-33)31-19(16(9-28-2)10-29-14-27)32-21(18)36(22)13-23(24,25)26/h9-10,15,37H,2-8,11-14,27H2,1H3/b16-9+,29-10-/t15-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?

1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone has a molecular weight of 552.56 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(E,3Z)-3-(aminomethylimino)-1-(methylideneamino)prop-1-en-2-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 143975402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).