[phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid

C20H16F3N5O7P2S — CID 164515223

About [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid

[phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid (PubChem CID 164515223) has the molecular formula C20H16F3N5O7P2S and a molecular weight of 589.39 g/mol. Its IUPAC name is [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid
• PubChem CID: 164515223
• Molecular Formula: C20H16F3N5O7P2S
• Molecular Weight: 589.39 g/mol
• Exact Mass: 589.02
• IUPAC Name: [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid
• SMILES: O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C20H16F3N5O7P2S/c21-20(22,23)11-4-5-14(24-9-11)17(29)25-12-3-1-2-10(8-12)15-26-16(13-6-7-38-18(13)27-15)28-19(36(30,31)32)37(33,34)35/h1-9,19H,(H,25,29)(H,26,27,28)(H2,30,31,32)(H2,33,34,35)
• InChIKey: QCJSMMXETIBJPN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 194.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.39
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	6
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 [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid?

The IUPAC name of [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid (CID 164515223) is [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid.

What is the SMILES notation for [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid?

The canonical SMILES for [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid is O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cn1.

What is the InChIKey of [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid?

The InChIKey is QCJSMMXETIBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O7P2S/c21-20(22,23)11-4-5-14(24-9-11)17(29)25-12-3-1-2-10(8-12)15-26-16(13-6-7-38-18(13)27-15)28-19(36(30,31)32)37(33,34)35/h1-9,19H,(H,25,29)(H,26,27,28)(H2,30,31,32)(H2,33,34,35).

What are the key properties of [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid?

[phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid has a molecular weight of 589.39 g/mol, XLogP of 4.08, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [phosphono-[[2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phosphonic acid is sourced from PubChem (CID 164515223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).