NJPTWMNBMHIJDU-UHFFFAOYSA-N

Name: NJPTWMNBMHIJDU-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₆H₂₇F₃N₄O₆ — CID 90402735

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

SMILESCCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1

InChIInChI=1S/C26H27F3N4O6/c1-3-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-13-37-14-12-34)30-24(33)38-19-5-4-6-20(15-19)39-26(27,28)29/h4-10,15,34H,3,11-14,16H2,1-2H3

InChIKeyNJPTWMNBMHIJDU-UHFFFAOYSA-N

MW548.52 g/mol

LogP3.21

Rot. Bonds11

About NJPTWMNBMHIJDU-UHFFFAOYSA-N

NJPTWMNBMHIJDU-UHFFFAOYSA-N (PubChem CID 90402735) has the molecular formula C₂₆H₂₇F₃N₄O₆ and a molecular weight of 548.52 g/mol. Its IUPAC name is 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name	NJPTWMNBMHIJDU-UHFFFAOYSA-N
PubChem CID	90402735
Molecular Formula	C₂₆H₂₇F₃N₄O₆
Molecular Weight	548.52 g/mol
Exact Mass	548.19
IUPAC Name	7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILES	CCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1
InChI	InChI=1S/C26H27F3N4O6/c1-3-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-13-37-14-12-34)30-24(33)38-19-5-4-6-20(15-19)39-26(27,28)29/h4-10,15,34H,3,11-14,16H2,1-2H3
InChIKey	NJPTWMNBMHIJDU-UHFFFAOYSA-N
XLogP	3.21
TPSA	109.74 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of NJPTWMNBMHIJDU-UHFFFAOYSA-N?

The IUPAC name of NJPTWMNBMHIJDU-UHFFFAOYSA-N (CID 90402735) is 7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

What is the SMILES notation for NJPTWMNBMHIJDU-UHFFFAOYSA-N?

The canonical SMILES for NJPTWMNBMHIJDU-UHFFFAOYSA-N is CCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)cc1.

What is the InChIKey of NJPTWMNBMHIJDU-UHFFFAOYSA-N?

The InChIKey is NJPTWMNBMHIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6/c1-3-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-13-37-14-12-34)30-24(33)38-19-5-4-6-20(15-19)39-26(27,28)29/h4-10,15,34H,3,11-14,16H2,1-2H3.

What are the key properties of NJPTWMNBMHIJDU-UHFFFAOYSA-N?

NJPTWMNBMHIJDU-UHFFFAOYSA-N has a molecular weight of 548.52 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for NJPTWMNBMHIJDU-UHFFFAOYSA-N is sourced from PubChem (CID 90402735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 90402735 — identifiers, structure, computed properties (public domain)

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