MZWJXQJROOQNGQ-UHFFFAOYSA-N

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

C₂₂H₂₃F₃N₄O — CID 18001498

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

IUPAC9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine

SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3OC)ncnc2n1C(C1CC1)C1CC1

InChIInChI=1S/C22H23F3N4O/c1-3-17-28-19-18(15-9-8-14(22(23,24)25)10-16(15)30-2)26-11-27-21(19)29(17)20(12-4-5-12)13-6-7-13/h8-13,20H,3-7H2,1-2H3

InChIKeyMZWJXQJROOQNGQ-UHFFFAOYSA-N

MW416.45 g/mol

LogP5.44

Rot. Bonds6

About MZWJXQJROOQNGQ-UHFFFAOYSA-N

MZWJXQJROOQNGQ-UHFFFAOYSA-N (PubChem CID 18001498) has the molecular formula C₂₂H₂₃F₃N₄O and a molecular weight of 416.45 g/mol. Its IUPAC name is 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine.

Molecular Properties

Compound Name	MZWJXQJROOQNGQ-UHFFFAOYSA-N
PubChem CID	18001498
Molecular Formula	C₂₂H₂₃F₃N₄O
Molecular Weight	416.45 g/mol
Exact Mass	416.18
IUPAC Name	9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
SMILES	CCc1nc2c(-c3ccc(C(F)(F)F)cc3OC)ncnc2n1C(C1CC1)C1CC1
InChI	InChI=1S/C22H23F3N4O/c1-3-17-28-19-18(15-9-8-14(22(23,24)25)10-16(15)30-2)26-11-27-21(19)29(17)20(12-4-5-12)13-6-7-13/h8-13,20H,3-7H2,1-2H3
InChIKey	MZWJXQJROOQNGQ-UHFFFAOYSA-N
XLogP	5.44
TPSA	52.83 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of MZWJXQJROOQNGQ-UHFFFAOYSA-N (CID 18001498) is 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine.

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

The canonical SMILES for MZWJXQJROOQNGQ-UHFFFAOYSA-N is CCc1nc2c(-c3ccc(C(F)(F)F)cc3OC)ncnc2n1C(C1CC1)C1CC1.

What is the InChIKey of MZWJXQJROOQNGQ-UHFFFAOYSA-N?

The InChIKey is MZWJXQJROOQNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-3-17-28-19-18(15-9-8-14(22(23,24)25)10-16(15)30-2)26-11-27-21(19)29(17)20(12-4-5-12)13-6-7-13/h8-13,20H,3-7H2,1-2H3.

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

MZWJXQJROOQNGQ-UHFFFAOYSA-N has a molecular weight of 416.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for MZWJXQJROOQNGQ-UHFFFAOYSA-N is sourced from PubChem (CID 18001498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 18001498 — identifiers, structure, computed properties (public domain)

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