2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

C22H21ClF3N5O3 — CID 70864235

About 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (PubChem CID 70864235) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
• PubChem CID: 70864235
• Molecular Formula: C22H21ClF3N5O3
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.13
• IUPAC Name: 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
• SMILES: OCCOCCN1CCc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C22H21ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-3,10-13,32H,4-9H2,(H,28,29,30)
• InChIKey: HGJXOZKQTZFZEB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.89
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The IUPAC name of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol (CID 70864235) is 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The canonical SMILES for 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is OCCOCCN1CCc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

What is the InChIKey of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

The InChIKey is HGJXOZKQTZFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-3,10-13,32H,4-9H2,(H,28,29,30).

What are the key properties of 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol?

2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol has a molecular weight of 495.89 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol is sourced from PubChem (CID 70864235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).