1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine

C25H28ClF3N5O4P — CID 166582303

About 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine

1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine (PubChem CID 166582303) has the molecular formula C25H28ClF3N5O4P and a molecular weight of 585.95 g/mol. Its IUPAC name is 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 166582303
• Molecular Formula: C25H28ClF3N5O4P
• Molecular Weight: 585.95 g/mol
• Exact Mass: 585.15
• IUPAC Name: 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](C)CO[P@@](=O)(N[C@@H](C)C(F)(F)F)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClF3N5O4P/c1-4-36-14-21-32-22-23(19-7-5-6-8-20(19)31-24(22)30)34(21)15(2)13-37-39(35,33-16(3)25(27,28)29)38-18-11-9-17(26)10-12-18/h5-12,15-16H,4,13-14H2,1-3H3,(H2,30,31)(H,33,35)/t15-,16+,39+/m1/s1
• InChIKey: NTNDYPCDSBCYLO-RIWCVAQDSA-N
• XLogP: 6.66
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.95
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine (CID 166582303) is 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine is CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](C)CO[P@@](=O)(N[C@@H](C)C(F)(F)F)Oc1ccc(Cl)cc1.

What is the InChIKey of 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine?

The InChIKey is NTNDYPCDSBCYLO-RIWCVAQDSA-N. The full InChI is InChI=1S/C25H28ClF3N5O4P/c1-4-36-14-21-32-22-23(19-7-5-6-8-20(19)31-24(22)30)34(21)15(2)13-37-39(35,33-16(3)25(27,28)29)38-18-11-9-17(26)10-12-18/h5-12,15-16H,4,13-14H2,1-3H3,(H2,30,31)(H,33,35)/t15-,16+,39+/m1/s1.

What are the key properties of 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine?

1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine has a molecular weight of 585.95 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-yl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 166582303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).