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

C25H28ClF3N5O5P — CID 167307906

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

(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol (PubChem CID 167307906) has the molecular formula C25H28ClF3N5O5P and a molecular weight of 601.95 g/mol. Its IUPAC name is (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol
• PubChem CID: 167307906
• Molecular Formula: C25H28ClF3N5O5P
• Molecular Weight: 601.95 g/mol
• Exact Mass: 601.15
• IUPAC Name: (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1C[C@](C)(O)OP(=O)(N[C@@H](C)C(F)(F)F)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClF3N5O5P/c1-4-37-13-20-32-21-22(18-7-5-6-8-19(18)31-23(21)30)34(20)14-24(3,35)39-40(36,33-15(2)25(27,28)29)38-17-11-9-16(26)10-12-17/h5-12,15,35H,4,13-14H2,1-3H3,(H2,30,31)(H,33,36)/t15-,24+,40?/m0/s1
• InChIKey: NOAFYWXBQVCWLM-QIZVBMIPSA-N
• XLogP: 5.81
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.95
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol (CID 167307906) is (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol is CCOCc1nc2c(N)nc3ccccc3c2n1C[C@](C)(O)OP(=O)(N[C@@H](C)C(F)(F)F)Oc1ccc(Cl)cc1.

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

The InChIKey is NOAFYWXBQVCWLM-QIZVBMIPSA-N. The full InChI is InChI=1S/C25H28ClF3N5O5P/c1-4-37-13-20-32-21-22(18-7-5-6-8-19(18)31-23(21)30)34(20)14-24(3,35)39-40(36,33-15(2)25(27,28)29)38-17-11-9-16(26)10-12-17/h5-12,15,35H,4,13-14H2,1-3H3,(H2,30,31)(H,33,36)/t15-,24+,40?/m0/s1.

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

(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol has a molecular weight of 601.95 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-[(4-chlorophenoxy)-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]phosphoryl]oxypropan-2-ol is sourced from PubChem (CID 167307906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).