1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine

C21H20F3N5O2 — CID 156837797

About 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine

1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (PubChem CID 156837797) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.

Molecular Properties

• Compound Name: 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
• PubChem CID: 156837797
• Molecular Formula: C21H20F3N5O2
• Molecular Weight: 431.42 g/mol
• Exact Mass: 431.16
• IUPAC Name: 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
• SMILES: FC(F)(F)c1cc2c(/N=C/C3c4ccccc4OC[C@H]3N3CCOCC3)ncnc2[nH]1
• InChI: InChI=1S/C21H20F3N5O2/c22-21(23,24)18-9-14-19(26-12-27-20(14)28-18)25-10-15-13-3-1-2-4-17(13)31-11-16(15)29-5-7-30-8-6-29/h1-4,9-10,12,15-16H,5-8,11H2,(H,26,27,28)/b25-10+/t15?,16-/m1/s1
• InChIKey: OCZXPZZNXZKVJJ-WOIJVVCTSA-N
• XLogP: 3.56
• TPSA: 75.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.42
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The IUPAC name of 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (CID 156837797) is 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.

What is the SMILES notation for 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The canonical SMILES for 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is FC(F)(F)c1cc2c(/N=C/C3c4ccccc4OC[C@H]3N3CCOCC3)ncnc2[nH]1.

What is the InChIKey of 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The InChIKey is OCZXPZZNXZKVJJ-WOIJVVCTSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)18-9-14-19(26-12-27-20(14)28-18)25-10-15-13-3-1-2-4-17(13)31-11-16(15)29-5-7-30-8-6-29/h1-4,9-10,12,15-16H,5-8,11H2,(H,26,27,28)/b25-10+/t15?,16-/m1/s1.

What are the key properties of 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine has a molecular weight of 431.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is sourced from PubChem (CID 156837797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).